[(2R,3S,4R,5R)-5-(2,6-dioxo-4,5-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C10H15N4O9P — CID 45052333

IUPAC[(2R,3S,4R,5R)-5-(2,6-dioxo-4,5-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=C1NC(=O)C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2N1
InChIInChI=1S/C10H15N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-7,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,4?,5-,6-,7?,9-/m1/s1
InChIKeyGFIFCCYTLQWQHF-QYQYRGHWSA-N
MW366.22 g/mol
LogP-3.58
Rot. Bonds4

About [(2R,3S,4R,5R)-5-(2,6-dioxo-4,5-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-5-(2,6-dioxo-4,5-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 45052333) has the molecular formula C10H15N4O9P and a molecular weight of 366.22 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2,6-dioxo-4,5-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(2,6-dioxo-4,5-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID45052333
Molecular FormulaC10H15N4O9P
Molecular Weight366.22 g/mol
Exact Mass366.06
IUPAC Name[(2R,3S,4R,5R)-5-(2,6-dioxo-4,5-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=C1NC(=O)C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2N1
InChIInChI=1S/C10H15N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-7,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,4?,5-,6-,7?,9-/m1/s1
InChIKeyGFIFCCYTLQWQHF-QYQYRGHWSA-N
XLogP-3.58
TPSA190.25 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.22
LogP ≤ 5-3.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2,6-dioxo-4,5-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-(2,6-dioxo-4,5-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 45052333) is [(2R,3S,4R,5R)-5-(2,6-dioxo-4,5-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(2,6-dioxo-4,5-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(2,6-dioxo-4,5-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=C1NC(=O)C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2N1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(2,6-dioxo-4,5-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is GFIFCCYTLQWQHF-QYQYRGHWSA-N. The full InChI is InChI=1S/C10H15N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-7,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,4?,5-,6-,7?,9-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(2,6-dioxo-4,5-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-5-(2,6-dioxo-4,5-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 366.22 g/mol, XLogP of -3.58, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(2,6-dioxo-4,5-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 45052333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).