[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopurin-1-yl]phosphonic acid

C10H14N5O8P — CID 174683369

IUPAC[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopurin-1-yl]phosphonic acid
SMILESNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc(=O)n1P(=O)(O)O
InChIInChI=1S/C10H14N5O8P/c11-7-4-8(13-10(19)15(7)24(20,21)22)14(2-12-4)9-6(18)5(17)3(1-16)23-9/h2-3,5-6,9,16-18H,1,11H2,(H2,20,21,22)/t3-,5-,6-,9-/m1/s1
InChIKeyCGGDAYXXZDKJPV-UUOKFMHZSA-N
MW363.22 g/mol
LogP-3.27
Rot. Bonds3

About [6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopurin-1-yl]phosphonic acid

[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopurin-1-yl]phosphonic acid (PubChem CID 174683369) has the molecular formula C10H14N5O8P and a molecular weight of 363.22 g/mol. Its IUPAC name is [6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopurin-1-yl]phosphonic acid.

Molecular Properties

Compound Name[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopurin-1-yl]phosphonic acid
PubChem CID174683369
Molecular FormulaC10H14N5O8P
Molecular Weight363.22 g/mol
Exact Mass363.06
IUPAC Name[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopurin-1-yl]phosphonic acid
SMILESNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc(=O)n1P(=O)(O)O
InChIInChI=1S/C10H14N5O8P/c11-7-4-8(13-10(19)15(7)24(20,21)22)14(2-12-4)9-6(18)5(17)3(1-16)23-9/h2-3,5-6,9,16-18H,1,11H2,(H2,20,21,22)/t3-,5-,6-,9-/m1/s1
InChIKeyCGGDAYXXZDKJPV-UUOKFMHZSA-N
XLogP-3.27
TPSA206.18 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500363.22
LogP ≤ 5-3.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

6-amino-1-cyclohexyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-one
CID 14827662
(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 175069794
(2R,3R,4S,5R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 172852038
6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one
CID 59801633
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 158990241
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,3R,4S,5R)-2-(2-amino-6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 24763775
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate
CID 23615236
aminophosphonic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67178722
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599

Frequently Asked Questions

What is the IUPAC name of [6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopurin-1-yl]phosphonic acid?
The IUPAC name of [6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopurin-1-yl]phosphonic acid (CID 174683369) is [6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopurin-1-yl]phosphonic acid.
What is the SMILES notation for [6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopurin-1-yl]phosphonic acid?
The canonical SMILES for [6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopurin-1-yl]phosphonic acid is Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc(=O)n1P(=O)(O)O.
What is the InChIKey of [6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopurin-1-yl]phosphonic acid?
The InChIKey is CGGDAYXXZDKJPV-UUOKFMHZSA-N. The full InChI is InChI=1S/C10H14N5O8P/c11-7-4-8(13-10(19)15(7)24(20,21)22)14(2-12-4)9-6(18)5(17)3(1-16)23-9/h2-3,5-6,9,16-18H,1,11H2,(H2,20,21,22)/t3-,5-,6-,9-/m1/s1.
What are the key properties of [6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopurin-1-yl]phosphonic acid?
[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopurin-1-yl]phosphonic acid has a molecular weight of 363.22 g/mol, XLogP of -3.27, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopurin-1-yl]phosphonic acid is sourced from PubChem (CID 174683369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).