[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl] phosphate

C9H10N5O8P-2 — CID 140785231

IUPAC[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl] phosphate
SMILESNc1nc2c(ncn2C2OC(OP(=O)([O-])[O-])C(O)C2O)c(=O)[nH]1
InChIInChI=1S/C9H12N5O8P/c10-9-12-5-2(6(17)13-9)11-1-14(5)7-3(15)4(16)8(21-7)22-23(18,19)20/h1,3-4,7-8,15-16H,(H2,18,19,20)(H3,10,12,13,17)/p-2
InChIKeyCPAANHJLNITOLG-UHFFFAOYSA-L
MW347.18 g/mol
LogP-3.88
Rot. Bonds3

About [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl] phosphate

[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl] phosphate (PubChem CID 140785231) has the molecular formula C9H10N5O8P-2 and a molecular weight of 347.18 g/mol. Its IUPAC name is [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl] phosphate.

Molecular Properties

Compound Name[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl] phosphate
PubChem CID140785231
Molecular FormulaC9H10N5O8P-2
Molecular Weight347.18 g/mol
Exact Mass347.03
IUPAC Name[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl] phosphate
SMILESNc1nc2c(ncn2C2OC(OP(=O)([O-])[O-])C(O)C2O)c(=O)[nH]1
InChIInChI=1S/C9H12N5O8P/c10-9-12-5-2(6(17)13-9)11-1-14(5)7-3(15)4(16)8(21-7)22-23(18,19)20/h1,3-4,7-8,15-16H,(H2,18,19,20)(H3,10,12,13,17)/p-2
InChIKeyCPAANHJLNITOLG-UHFFFAOYSA-L
XLogP-3.88
TPSA211.70 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.18
LogP ≤ 5-3.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 135827904
potassium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 172642536
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 135884481
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid
CID 136734354
triazanium;[bis[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryloxy-oxidophosphoryl] phosphate
CID 136663496
disodium;[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 146673166
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl] phosphate
CID 137220055
disodium;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[hydroxy(phosphonooxy)phosphoryl] phosphate
CID 160552839
dilithium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphate
CID 169493921
dilithium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 137145963
trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[hydroxy(oxido)phosphoryl]amino]phosphinate
CID 135445723
trisodium;[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate
CID 137199536

Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl] phosphate?
The IUPAC name of [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl] phosphate (CID 140785231) is [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl] phosphate.
What is the SMILES notation for [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl] phosphate?
The canonical SMILES for [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl] phosphate is Nc1nc2c(ncn2C2OC(OP(=O)([O-])[O-])C(O)C2O)c(=O)[nH]1.
What is the InChIKey of [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl] phosphate?
The InChIKey is CPAANHJLNITOLG-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H12N5O8P/c10-9-12-5-2(6(17)13-9)11-1-14(5)7-3(15)4(16)8(21-7)22-23(18,19)20/h1,3-4,7-8,15-16H,(H2,18,19,20)(H3,10,12,13,17)/p-2.
What are the key properties of [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl] phosphate?
[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl] phosphate has a molecular weight of 347.18 g/mol, XLogP of -3.88, 3 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl] phosphate is sourced from PubChem (CID 140785231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).