[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate

C11H16N5O8P — CID 137348898

IUPAC[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate
SMILESNc1nc2c(ncn2[C@@H]2CO[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H16N5O8P/c12-11-14-9-6(10(19)15-11)13-3-16(9)4-1-23-5(8(18)7(4)17)2-24-25(20,21)22/h3-5,7-8,17-18H,1-2H2,(H2,20,21,22)(H3,12,14,15,19)/t4-,5-,7+,8-/m1/s1
InChIKeySFDKINXNYLIXHS-HXOWADHMSA-N
MW377.25 g/mol
LogP-2.53
Rot. Bonds4

About [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate (PubChem CID 137348898) has the molecular formula C11H16N5O8P and a molecular weight of 377.25 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate
PubChem CID137348898
Molecular FormulaC11H16N5O8P
Molecular Weight377.25 g/mol
Exact Mass377.07
IUPAC Name[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate
SMILESNc1nc2c(ncn2[C@@H]2CO[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H16N5O8P/c12-11-14-9-6(10(19)15-11)13-3-16(9)4-1-23-5(8(18)7(4)17)2-24-25(20,21)22/h3-5,7-8,17-18H,1-2H2,(H2,20,21,22)(H3,12,14,15,19)/t4-,5-,7+,8-/m1/s1
InChIKeySFDKINXNYLIXHS-HXOWADHMSA-N
XLogP-2.53
TPSA206.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.25
LogP ≤ 5-2.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620
CID 135887834
CID 135887834
[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155898219
[(2R,3S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 137350163
[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135566825
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 136663964
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 135567316
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135402016
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169493975
2-amino-9-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136849103
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxymethyl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 169308653

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate (CID 137348898) is [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate is Nc1nc2c(ncn2[C@@H]2CO[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate?
The InChIKey is SFDKINXNYLIXHS-HXOWADHMSA-N. The full InChI is InChI=1S/C11H16N5O8P/c12-11-14-9-6(10(19)15-11)13-3-16(9)4-1-23-5(8(18)7(4)17)2-24-25(20,21)22/h3-5,7-8,17-18H,1-2H2,(H2,20,21,22)(H3,12,14,15,19)/t4-,5-,7+,8-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate has a molecular weight of 377.25 g/mol, XLogP of -2.53, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 137348898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).