[(Z)-2-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid

C11H14N5O7P — CID 171447630

IUPAC[(Z)-2-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](/C=C\P(=O)(O)O)[C@H](O)C2O)c(=O)[nH]1
InChIInChI=1S/C11H14N5O7P/c12-11-14-8-5(9(19)15-11)13-3-16(8)10-7(18)6(17)4(23-10)1-2-24(20,21)22/h1-4,6-7,10,17-18H,(H2,20,21,22)(H3,12,14,15,19)/b2-1-/t4-,6+,7?,10-/m1/s1
InChIKeyKKXFEJONVZGCSA-YYYIFGAKSA-N
MW359.24 g/mol
LogP-1.99
Rot. Bonds3

About [(Z)-2-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid

[(Z)-2-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid (PubChem CID 171447630) has the molecular formula C11H14N5O7P and a molecular weight of 359.24 g/mol. Its IUPAC name is [(Z)-2-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid.

Molecular Properties

Compound Name[(Z)-2-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid
PubChem CID171447630
Molecular FormulaC11H14N5O7P
Molecular Weight359.24 g/mol
Exact Mass359.06
IUPAC Name[(Z)-2-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](/C=C\P(=O)(O)O)[C@H](O)C2O)c(=O)[nH]1
InChIInChI=1S/C11H14N5O7P/c12-11-14-8-5(9(19)15-11)13-3-16(8)10-7(18)6(17)4(23-10)1-2-24(20,21)22/h1-4,6-7,10,17-18H,(H2,20,21,22)(H3,12,14,15,19)/b2-1-/t4-,6+,7?,10-/m1/s1
InChIKeyKKXFEJONVZGCSA-YYYIFGAKSA-N
XLogP-1.99
TPSA196.81 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.24
LogP ≤ 5-1.99
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

[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid
CID 136734354
[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid;butyl (2S)-2-[[[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;methane;hydrochloride
CID 158920559
2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928994
[(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
2-amino-9-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136930563
[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl] phosphate
CID 140785231
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 135567316
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135402016
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
CID 172679999
CID 172679999

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid?
The IUPAC name of [(Z)-2-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid (CID 171447630) is [(Z)-2-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid.
What is the SMILES notation for [(Z)-2-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid?
The canonical SMILES for [(Z)-2-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid is Nc1nc2c(ncn2[C@@H]2O[C@H](/C=C\P(=O)(O)O)[C@H](O)C2O)c(=O)[nH]1.
What is the InChIKey of [(Z)-2-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid?
The InChIKey is KKXFEJONVZGCSA-YYYIFGAKSA-N. The full InChI is InChI=1S/C11H14N5O7P/c12-11-14-8-5(9(19)15-11)13-3-16(8)10-7(18)6(17)4(23-10)1-2-24(20,21)22/h1-4,6-7,10,17-18H,(H2,20,21,22)(H3,12,14,15,19)/b2-1-/t4-,6+,7?,10-/m1/s1.
What are the key properties of [(Z)-2-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid?
[(Z)-2-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid has a molecular weight of 359.24 g/mol, XLogP of -1.99, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid is sourced from PubChem (CID 171447630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).