[(2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-1,4-bis[di(propan-2-yloxy)phosphorylmethoxy]butan-2-yl] benzoate

C30H47N5O11P2 — CID 135823045

IUPAC[(2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-1,4-bis[di(propan-2-yloxy)phosphorylmethoxy]butan-2-yl] benzoate
SMILESCC(C)OP(=O)(COC[C@H](OC(=O)c1ccccc1)[C@@H](COCP(=O)(OC(C)C)OC(C)C)n1cnc2c(=O)[nH]c(N)nc21)OC(C)C
InChIInChI=1S/C30H47N5O11P2/c1-19(2)43-47(38,44-20(3)4)17-40-14-24(35-16-32-26-27(35)33-30(31)34-28(26)36)25(42-29(37)23-12-10-9-11-13-23)15-41-18-48(39,45-21(5)6)46-22(7)8/h9-13,16,19-22,24-25H,14-15,17-18H2,1-8H3,(H3,31,33,34,36)/t24-,25+/m1/s1
InChIKeyFQDYXEUWHBWDFJ-RPBOFIJWSA-N
MW715.68 g/mol
LogP5.50
Rot. Bonds20

About [(2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-1,4-bis[di(propan-2-yloxy)phosphorylmethoxy]butan-2-yl] benzoate

[(2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-1,4-bis[di(propan-2-yloxy)phosphorylmethoxy]butan-2-yl] benzoate (PubChem CID 135823045) has the molecular formula C30H47N5O11P2 and a molecular weight of 715.68 g/mol. Its IUPAC name is [(2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-1,4-bis[di(propan-2-yloxy)phosphorylmethoxy]butan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-1,4-bis[di(propan-2-yloxy)phosphorylmethoxy]butan-2-yl] benzoate
PubChem CID135823045
Molecular FormulaC30H47N5O11P2
Molecular Weight715.68 g/mol
Exact Mass715.27
IUPAC Name[(2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-1,4-bis[di(propan-2-yloxy)phosphorylmethoxy]butan-2-yl] benzoate
SMILESCC(C)OP(=O)(COC[C@H](OC(=O)c1ccccc1)[C@@H](COCP(=O)(OC(C)C)OC(C)C)n1cnc2c(=O)[nH]c(N)nc21)OC(C)C
InChIInChI=1S/C30H47N5O11P2/c1-19(2)43-47(38,44-20(3)4)17-40-14-24(35-16-32-26-27(35)33-30(31)34-28(26)36)25(42-29(37)23-12-10-9-11-13-23)15-41-18-48(39,45-21(5)6)46-22(7)8/h9-13,16,19-22,24-25H,14-15,17-18H2,1-8H3,(H3,31,33,34,36)/t24-,25+/m1/s1
InChIKeyFQDYXEUWHBWDFJ-RPBOFIJWSA-N
XLogP5.50
TPSA205.41 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.68
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
CID 136635852
4-(2-amino-6-oxo-1H-purin-9-yl)but-2-ynyl benzoate
CID 135524551
2-amino-9-(1-methoxyethyl)-1H-purin-6-one
CID 135996340
methyl (2S)-2-[[[(2R,3R)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 136628458
2-amino-9-(1-hydroxypropyl)-1H-purin-6-one
CID 137154787
2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one
CID 136502764
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one
CID 136669333
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-fluorobenzenecarbothioate
CID 137014130
ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 137033651
2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953547
[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-1,4-bis[di(propan-2-yloxy)phosphorylmethoxy]butan-2-yl] benzoate?
The IUPAC name of [(2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-1,4-bis[di(propan-2-yloxy)phosphorylmethoxy]butan-2-yl] benzoate (CID 135823045) is [(2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-1,4-bis[di(propan-2-yloxy)phosphorylmethoxy]butan-2-yl] benzoate.
What is the SMILES notation for [(2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-1,4-bis[di(propan-2-yloxy)phosphorylmethoxy]butan-2-yl] benzoate?
The canonical SMILES for [(2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-1,4-bis[di(propan-2-yloxy)phosphorylmethoxy]butan-2-yl] benzoate is CC(C)OP(=O)(COC[C@H](OC(=O)c1ccccc1)[C@@H](COCP(=O)(OC(C)C)OC(C)C)n1cnc2c(=O)[nH]c(N)nc21)OC(C)C.
What is the InChIKey of [(2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-1,4-bis[di(propan-2-yloxy)phosphorylmethoxy]butan-2-yl] benzoate?
The InChIKey is FQDYXEUWHBWDFJ-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H47N5O11P2/c1-19(2)43-47(38,44-20(3)4)17-40-14-24(35-16-32-26-27(35)33-30(31)34-28(26)36)25(42-29(37)23-12-10-9-11-13-23)15-41-18-48(39,45-21(5)6)46-22(7)8/h9-13,16,19-22,24-25H,14-15,17-18H2,1-8H3,(H3,31,33,34,36)/t24-,25+/m1/s1.
What are the key properties of [(2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-1,4-bis[di(propan-2-yloxy)phosphorylmethoxy]butan-2-yl] benzoate?
[(2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-1,4-bis[di(propan-2-yloxy)phosphorylmethoxy]butan-2-yl] benzoate has a molecular weight of 715.68 g/mol, XLogP of 5.50, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-1,4-bis[di(propan-2-yloxy)phosphorylmethoxy]butan-2-yl] benzoate is sourced from PubChem (CID 135823045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).