[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate

C11H16N5O8P — CID 155898219

IUPAC[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCOC1C(COP(=O)(O)O)OC(n2cnc3c(=O)[nH]c(N)nc32)C1O
InChIInChI=1S/C11H16N5O8P/c1-22-7-4(2-23-25(19,20)21)24-10(6(7)17)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18)
InChIKeyJGYKGFFURACNNS-UHFFFAOYSA-N
MW377.25 g/mol
LogP-1.92
Rot. Bonds5

About [5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate

[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 155898219) has the molecular formula C11H16N5O8P and a molecular weight of 377.25 g/mol. Its IUPAC name is [5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID155898219
Molecular FormulaC11H16N5O8P
Molecular Weight377.25 g/mol
Exact Mass377.07
IUPAC Name[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCOC1C(COP(=O)(O)O)OC(n2cnc3c(=O)[nH]c(N)nc32)C1O
InChIInChI=1S/C11H16N5O8P/c1-22-7-4(2-23-25(19,20)21)24-10(6(7)17)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18)
InChIKeyJGYKGFFURACNNS-UHFFFAOYSA-N
XLogP-1.92
TPSA195.04 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 5-1.92
H-Bond Donors ≤ 55
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
[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136619901
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxymethyl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 169308653
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 139335752
[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 177193686
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
Guanosine-3'-monophosphate disodium
CID 170847403
CID 137179828
CID 137179828
[(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

Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate (CID 155898219) is [5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate is COC1C(COP(=O)(O)O)OC(n2cnc3c(=O)[nH]c(N)nc32)C1O.
What is the InChIKey of [5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is JGYKGFFURACNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N5O8P/c1-22-7-4(2-23-25(19,20)21)24-10(6(7)17)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18).
What are the key properties of [5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate?
[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 377.25 g/mol, XLogP of -1.92, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 155898219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).