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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB120043 |
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Identification |
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| Name: |
dITP |
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| Description: | A 2'-deoxyribonucleoside 5'-triphosphate(4−) that is the tetraanion of 2'-deoxyinosine 5'-triphosphate(dITP), arising from deprotonation of the four free OH groups of the triphosphate; major species at pH 7.3. |
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Structure |
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| Synonyms: | - 2'-deoxyinosine-5'-triphosphate
- 2'-deoxyinosine-5'-triphosphate tetraanion
- 2'-deoxyinosine-5'-triphosphate(4−)
- dITP
- dITP tetraanion
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Chemical Formula: |
C10H11N4O13P3 |
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| Average Molecular Weight: |
488.137 |
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| Monoisotopic Molecular
Weight: |
491.98483 |
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| InChI Key: |
UFJPAQSLHAGEBL-RRKCRQDMSA-J |
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| InChI: | InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/p-4/t5-,6+,7+/m0/s1 |
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| CAS
number: |
16595-02-1 |
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| IUPAC Name: | {[hydroxy({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid |
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Traditional IUPAC Name: |
[hydroxy({hydroxy[(2R,3S,5R)-3-hydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxyphosphoryl}oxy)phosphoryl]oxyphosphonic acid |
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| SMILES: | C(OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C1(OC(CC(O)1)N3(C=NC2(C(=O)NC=NC=23))) |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of chemical entities known as purine 2'-deoxyribonucleoside triphosphates. These are purine nucleotides with triphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2. |
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Kingdom |
Chemical entities |
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| Super Class | Organic compounds |
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Class |
Nucleosides, nucleotides, and analogues |
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| Sub Class | Purine nucleotides |
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Direct Parent |
Purine 2'-deoxyribonucleoside triphosphates |
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| Alternative Parents |
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| Substituents |
- Purine 2'-deoxyribonucleoside triphosphate
- 6-oxopurine
- Hypoxanthine
- Imidazopyrimidine
- Purine
- Pyrimidone
- Monoalkyl phosphate
- N-substituted imidazole
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Pyrimidine
- Alkyl phosphate
- Heteroaromatic compound
- Azole
- Vinylogous amide
- Oxolane
- Imidazole
- Secondary alcohol
- Azacycle
- Organoheterocyclic compound
- Oxacycle
- Hydrocarbon derivative
- Alcohol
- Organic nitrogen compound
- Organopnictogen compound
- Organonitrogen compound
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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| Molecular Framework |
Aromatic heteropolycyclic compounds |
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| External Descriptors |
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Physical Properties |
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| State: |
Solid |
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| Charge: | -4 |
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Melting point: |
Not Available |
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| Experimental Properties: |
| Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | -3.355 | Not Available |
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| Predicted Properties |
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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
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Spectra |
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| Spectra: |
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References |
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| References: |
- Lin S, McLennan AG, Ying K, Wang Z, Gu S, Jin H, Wu C, Liu W, Yuan Y, Tang R, Xie Y, Mao Y: Cloning, expression, and characterization of a human inosine triphosphate pyrophosphatase encoded by the itpa gene. J Biol Chem. 2001 Jun 1;276(22):18695-701. Epub 2001 Mar 13. [11278832 ]
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| Synthesis Reference: |
Not Available |
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| Material Safety Data Sheet (MSDS) |
Not Available |
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Links |
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| External Links: |
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