[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate

C11H16N5O7P — CID 137149054

IUPAC[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate
SMILESCOP(=O)(O)O[C@H]1C[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H16N5O7P/c1-21-24(19,20)23-6-2-5(3-17)22-10(6)16-4-13-7-8(16)14-11(12)15-9(7)18/h4-6,10,17H,2-3H2,1H3,(H,19,20)(H3,12,14,15,18)/t5-,6-,10+/m0/s1
InChIKeyFNIXNMUOAFBCGV-JFWOZONXSA-N
MW361.25 g/mol
LogP-0.89
Rot. Bonds5

About [(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate

[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate (PubChem CID 137149054) has the molecular formula C11H16N5O7P and a molecular weight of 361.25 g/mol. Its IUPAC name is [(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate
PubChem CID137149054
Molecular FormulaC11H16N5O7P
Molecular Weight361.25 g/mol
Exact Mass361.08
IUPAC Name[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate
SMILESCOP(=O)(O)O[C@H]1C[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H16N5O7P/c1-21-24(19,20)23-6-2-5(3-17)22-10(6)16-4-13-7-8(16)14-11(12)15-9(7)18/h4-6,10,17H,2-3H2,1H3,(H,19,20)(H3,12,14,15,18)/t5-,6-,10+/m0/s1
InChIKeyFNIXNMUOAFBCGV-JFWOZONXSA-N
XLogP-0.89
TPSA174.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 135990398
2-amino-9-[(2S,3S,5R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135499692
[(2R,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate
CID 173465350
2-amino-9-[(2R,5S)-5-(methoxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one;methanol
CID 163776222
2-amino-9-[(2R,3S,5S)-5-(methoxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 144985591
[(2R,3R,4R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(chloromethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 170458687
2-[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]ethanethiolate
CID 142535862
[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135566825
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 177435882
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 137104151
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate?
The IUPAC name of [(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate (CID 137149054) is [(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate.
What is the SMILES notation for [(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate?
The canonical SMILES for [(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate is COP(=O)(O)O[C@H]1C[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate?
The InChIKey is FNIXNMUOAFBCGV-JFWOZONXSA-N. The full InChI is InChI=1S/C11H16N5O7P/c1-21-24(19,20)23-6-2-5(3-17)22-10(6)16-4-13-7-8(16)14-11(12)15-9(7)18/h4-6,10,17H,2-3H2,1H3,(H,19,20)(H3,12,14,15,18)/t5-,6-,10+/m0/s1.
What are the key properties of [(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate?
[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate has a molecular weight of 361.25 g/mol, XLogP of -0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 137149054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).