[(2R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid

C18H23N6O7P — CID 129031381

IUPAC[(2R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
SMILESCOc1nc(N)nc2c1ncn2C1(O)CO[C@H](COP(=O)(O)NCc2ccccc2)C1O
InChIInChI=1S/C18H23N6O7P/c1-29-16-13-15(22-17(19)23-16)24(10-20-13)18(26)9-30-12(14(18)25)8-31-32(27,28)21-7-11-5-3-2-4-6-11/h2-6,10,12,14,25-26H,7-9H2,1H3,(H2,19,22,23)(H2,21,27,28)/t12-,14?,18?/m1/s1
InChIKeyRUTIFKHFOISVDH-LVIIFESRSA-N
MW466.39 g/mol
LogP-0.27
Rot. Bonds8

About [(2R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid

[(2R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid (PubChem CID 129031381) has the molecular formula C18H23N6O7P and a molecular weight of 466.39 g/mol. Its IUPAC name is [(2R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid.

Molecular Properties

Compound Name[(2R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
PubChem CID129031381
Molecular FormulaC18H23N6O7P
Molecular Weight466.39 g/mol
Exact Mass466.14
IUPAC Name[(2R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
SMILESCOc1nc(N)nc2c1ncn2C1(O)CO[C@H](COP(=O)(O)NCc2ccccc2)C1O
InChIInChI=1S/C18H23N6O7P/c1-29-16-13-15(22-17(19)23-16)24(10-20-13)18(26)9-30-12(14(18)25)8-31-32(27,28)21-7-11-5-3-2-4-6-11/h2-6,10,12,14,25-26H,7-9H2,1H3,(H2,19,22,23)(H2,21,27,28)/t12-,14?,18?/m1/s1
InChIKeyRUTIFKHFOISVDH-LVIIFESRSA-N
XLogP-0.27
TPSA187.10 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.39
LogP ≤ 5-0.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid with MolForge

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Related Compounds

[(2R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 118550453
[(2R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 129031380
[[(2R,3R,4R)-4-[6-(benzylamino)-2-propan-2-ylsulfonylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]phosphanylphosphonic acid
CID 139571729
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 136592208
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-N-benzylphosphonamidic acid;sulfane
CID 158477579
propan-2-yl 2-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate
CID 58455345
[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 53466214
benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-4-methylsulfanyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-4-methylsulfanylbutanoate
CID 56926926
(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-4-methyl-2-[[methyl-[(1S)-1-phenylethoxy]phosphoryl]oxymethyl]oxolan-3-ol
CID 90299985
ethyl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-3-phenylpropanoate
CID 71516094
[[(2R,3S,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87288297
[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 118541644

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid?
The IUPAC name of [(2R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid (CID 129031381) is [(2R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid.
What is the SMILES notation for [(2R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid?
The canonical SMILES for [(2R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid is COc1nc(N)nc2c1ncn2C1(O)CO[C@H](COP(=O)(O)NCc2ccccc2)C1O.
What is the InChIKey of [(2R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid?
The InChIKey is RUTIFKHFOISVDH-LVIIFESRSA-N. The full InChI is InChI=1S/C18H23N6O7P/c1-29-16-13-15(22-17(19)23-16)24(10-20-13)18(26)9-30-12(14(18)25)8-31-32(27,28)21-7-11-5-3-2-4-6-11/h2-6,10,12,14,25-26H,7-9H2,1H3,(H2,19,22,23)(H2,21,27,28)/t12-,14?,18?/m1/s1.
What are the key properties of [(2R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid?
[(2R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid has a molecular weight of 466.39 g/mol, XLogP of -0.27, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid is sourced from PubChem (CID 129031381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).