[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-hydroxymethyl]phosphonic acid

C10H14N5O7P — CID 174812029

IUPAC[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-hydroxymethyl]phosphonic acid
SMILESNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C(O)P(=O)(O)O)O2)c(=O)[nH]1
InChIInChI=1S/C10H14N5O7P/c11-10-13-7-5(8(17)14-10)12-2-15(7)4-1-3(16)6(22-4)9(18)23(19,20)21/h2-4,6,9,16,18H,1H2,(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,6-,9?/m0/s1
InChIKeySPENAAAPICKMOE-MPWJDEBYSA-N
MW347.22 g/mol
LogP-2.15
Rot. Bonds3

About [[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-hydroxymethyl]phosphonic acid

[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-hydroxymethyl]phosphonic acid (PubChem CID 174812029) has the molecular formula C10H14N5O7P and a molecular weight of 347.22 g/mol. Its IUPAC name is [[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-hydroxymethyl]phosphonic acid.

Molecular Properties

Compound Name[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-hydroxymethyl]phosphonic acid
PubChem CID174812029
Molecular FormulaC10H14N5O7P
Molecular Weight347.22 g/mol
Exact Mass347.06
IUPAC Name[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-hydroxymethyl]phosphonic acid
SMILESNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C(O)P(=O)(O)O)O2)c(=O)[nH]1
InChIInChI=1S/C10H14N5O7P/c11-10-13-7-5(8(17)14-10)12-2-15(7)4-1-3(16)6(22-4)9(18)23(19,20)21/h2-4,6,9,16,18H,1H2,(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,6-,9?/m0/s1
InChIKeySPENAAAPICKMOE-MPWJDEBYSA-N
XLogP-2.15
TPSA196.81 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.22
LogP ≤ 5-2.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 175719934
[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-phosphonooxymethyl] dihydrogen phosphate
CID 135600342
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 135797841
[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
2-amino-9-[(2R,4S,5R)-5-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136644173
sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 155888686
sodium;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;hydrate
CID 135705227

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-hydroxymethyl]phosphonic acid?
The IUPAC name of [[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-hydroxymethyl]phosphonic acid (CID 174812029) is [[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-hydroxymethyl]phosphonic acid.
What is the SMILES notation for [[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-hydroxymethyl]phosphonic acid?
The canonical SMILES for [[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-hydroxymethyl]phosphonic acid is Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C(O)P(=O)(O)O)O2)c(=O)[nH]1.
What is the InChIKey of [[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-hydroxymethyl]phosphonic acid?
The InChIKey is SPENAAAPICKMOE-MPWJDEBYSA-N. The full InChI is InChI=1S/C10H14N5O7P/c11-10-13-7-5(8(17)14-10)12-2-15(7)4-1-3(16)6(22-4)9(18)23(19,20)21/h2-4,6,9,16,18H,1H2,(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,6-,9?/m0/s1.
What are the key properties of [[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-hydroxymethyl]phosphonic acid?
[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-hydroxymethyl]phosphonic acid has a molecular weight of 347.22 g/mol, XLogP of -2.15, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-hydroxymethyl]phosphonic acid is sourced from PubChem (CID 174812029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).