[(2R,3S,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate

C31H23Cl2N5O6 — CID 15403909

IUPAC[(2R,3S,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
SMILESNc1nc(-c2ccccc2)nc2c1ncc(=O)n2[C@H]1C[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1
InChIInChI=1S/C31H23Cl2N5O6/c32-20-10-6-18(7-11-20)30(40)42-16-23-22(44-31(41)19-8-12-21(33)13-9-19)14-25(43-23)38-24(39)15-35-26-27(34)36-28(37-29(26)38)17-4-2-1-3-5-17/h1-13,15,22-23,25H,14,16H2,(H2,34,36,37)/t22-,23+,25+/m0/s1
InChIKeyQSMMVXXRTFAGFT-JBRSBNLGSA-N
MW632.46 g/mol
LogP5.11
Rot. Bonds7

About [(2R,3S,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate

[(2R,3S,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate (PubChem CID 15403909) has the molecular formula C31H23Cl2N5O6 and a molecular weight of 632.46 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
PubChem CID15403909
Molecular FormulaC31H23Cl2N5O6
Molecular Weight632.46 g/mol
Exact Mass631.10
IUPAC Name[(2R,3S,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
SMILESNc1nc(-c2ccccc2)nc2c1ncc(=O)n2[C@H]1C[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1
InChIInChI=1S/C31H23Cl2N5O6/c32-20-10-6-18(7-11-20)30(40)42-16-23-22(44-31(41)19-8-12-21(33)13-9-19)14-25(43-23)38-24(39)15-35-26-27(34)36-28(37-29(26)38)17-4-2-1-3-5-17/h1-13,15,22-23,25H,14,16H2,(H2,34,36,37)/t22-,23+,25+/m0/s1
InChIKeyQSMMVXXRTFAGFT-JBRSBNLGSA-N
XLogP5.11
TPSA148.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.46
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2R,3S,5R)-5-(4-amino-7-oxopteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 15403905
[(2R,3R,4R,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 102002475
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 87060240
[(2R,3S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate;[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 175673609
[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 10145997
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 135530631
[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 75228927
[(5R)-3-(4-chlorobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl 4-chlorobenzoate
CID 170585260
[(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-(5-iodo-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate
CID 14326900
[(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate
CID 10718495
[(2R,3S,5R)-5-(4-benzamido-6-methyl-2-oxopteridin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 22870810
[(2S,3R,5S)-5-chloro-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11407758

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate?
The IUPAC name of [(2R,3S,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate (CID 15403909) is [(2R,3S,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate is Nc1nc(-c2ccccc2)nc2c1ncc(=O)n2[C@H]1C[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate?
The InChIKey is QSMMVXXRTFAGFT-JBRSBNLGSA-N. The full InChI is InChI=1S/C31H23Cl2N5O6/c32-20-10-6-18(7-11-20)30(40)42-16-23-22(44-31(41)19-8-12-21(33)13-9-19)14-25(43-23)38-24(39)15-35-26-27(34)36-28(37-29(26)38)17-4-2-1-3-5-17/h1-13,15,22-23,25H,14,16H2,(H2,34,36,37)/t22-,23+,25+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate?
[(2R,3S,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate has a molecular weight of 632.46 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 15403909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).