[(3R,6S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3,6-dihydro-2H-pyran-6-yl]oxymethylphosphonic acid

C11H14N5O6P — CID 135511261

IUPAC[(3R,6S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3,6-dihydro-2H-pyran-6-yl]oxymethylphosphonic acid
SMILESNc1nc2c(ncn2[C@@H]2C=C[C@H](OCP(=O)(O)O)OC2)c(=O)[nH]1
InChIInChI=1S/C11H14N5O6P/c12-11-14-9-8(10(17)15-11)13-4-16(9)6-1-2-7(21-3-6)22-5-23(18,19)20/h1-2,4,6-7H,3,5H2,(H2,18,19,20)(H3,12,14,15,17)/t6-,7+/m1/s1
InChIKeyJYQCIFLHFBRICO-RQJHMYQMSA-N
MW343.24 g/mol
LogP-0.69
Rot. Bonds4

About [(3R,6S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3,6-dihydro-2H-pyran-6-yl]oxymethylphosphonic acid

[(3R,6S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3,6-dihydro-2H-pyran-6-yl]oxymethylphosphonic acid (PubChem CID 135511261) has the molecular formula C11H14N5O6P and a molecular weight of 343.24 g/mol. Its IUPAC name is [(3R,6S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3,6-dihydro-2H-pyran-6-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(3R,6S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3,6-dihydro-2H-pyran-6-yl]oxymethylphosphonic acid
PubChem CID135511261
Molecular FormulaC11H14N5O6P
Molecular Weight343.24 g/mol
Exact Mass343.07
IUPAC Name[(3R,6S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3,6-dihydro-2H-pyran-6-yl]oxymethylphosphonic acid
SMILESNc1nc2c(ncn2[C@@H]2C=C[C@H](OCP(=O)(O)O)OC2)c(=O)[nH]1
InChIInChI=1S/C11H14N5O6P/c12-11-14-9-8(10(17)15-11)13-4-16(9)6-1-2-7(21-3-6)22-5-23(18,19)20/h1-2,4,6-7H,3,5H2,(H2,18,19,20)(H3,12,14,15,17)/t6-,7+/m1/s1
InChIKeyJYQCIFLHFBRICO-RQJHMYQMSA-N
XLogP-0.69
TPSA165.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
CID 135423978
[(1R,4S,6S)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
CID 137350162
2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135403630
2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 135976849
[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 137348898
2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 136675494
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid
CID 136734354
sodium;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;hydrate
CID 135705227
(2-amino-6-oxo-1H-purin-9-yl)oxymethoxymethylphosphonic acid;azane
CID 173340491
2-amino-9-[3-(hydroxymethyl)cyclopent-3-en-1-yl]-1H-purin-6-one;hydrate
CID 135548411
2-amino-9-[(1S,4R)-4-[(2-methylpropan-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135547095
[(2R,3S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 165156006

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3,6-dihydro-2H-pyran-6-yl]oxymethylphosphonic acid?
The IUPAC name of [(3R,6S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3,6-dihydro-2H-pyran-6-yl]oxymethylphosphonic acid (CID 135511261) is [(3R,6S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3,6-dihydro-2H-pyran-6-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(3R,6S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3,6-dihydro-2H-pyran-6-yl]oxymethylphosphonic acid?
The canonical SMILES for [(3R,6S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3,6-dihydro-2H-pyran-6-yl]oxymethylphosphonic acid is Nc1nc2c(ncn2[C@@H]2C=C[C@H](OCP(=O)(O)O)OC2)c(=O)[nH]1.
What is the InChIKey of [(3R,6S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3,6-dihydro-2H-pyran-6-yl]oxymethylphosphonic acid?
The InChIKey is JYQCIFLHFBRICO-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H14N5O6P/c12-11-14-9-8(10(17)15-11)13-4-16(9)6-1-2-7(21-3-6)22-5-23(18,19)20/h1-2,4,6-7H,3,5H2,(H2,18,19,20)(H3,12,14,15,17)/t6-,7+/m1/s1.
What are the key properties of [(3R,6S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3,6-dihydro-2H-pyran-6-yl]oxymethylphosphonic acid?
[(3R,6S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3,6-dihydro-2H-pyran-6-yl]oxymethylphosphonic acid has a molecular weight of 343.24 g/mol, XLogP of -0.69, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3,6-dihydro-2H-pyran-6-yl]oxymethylphosphonic acid is sourced from PubChem (CID 135511261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).