9-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)-diphenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one

C29H25ClN4O5 — CID 135541547

IUPAC9-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)-diphenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C29H25ClN4O5/c30-21-13-11-20(12-14-21)29(18-7-3-1-4-8-18,19-9-5-2-6-10-19)38-15-22-24(35)25(36)28(39-22)34-17-33-23-26(34)31-16-32-27(23)37/h1-14,16-17,22,24-25,28,35-36H,15H2,(H,31,32,37)/t22-,24-,25-,28-/m1/s1
InChIKeyWIERMBKITJHTJD-ZYWWQZICSA-N
MW545.00 g/mol
LogP3.40
Rot. Bonds7

About 9-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)-diphenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one

9-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)-diphenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 135541547) has the molecular formula C29H25ClN4O5 and a molecular weight of 545.00 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)-diphenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)-diphenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
PubChem CID135541547
Molecular FormulaC29H25ClN4O5
Molecular Weight545.00 g/mol
Exact Mass544.15
IUPAC Name9-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)-diphenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C29H25ClN4O5/c30-21-13-11-20(12-14-21)29(18-7-3-1-4-8-18,19-9-5-2-6-10-19)38-15-22-24(35)25(36)28(39-22)34-17-33-23-26(34)31-16-32-27(23)37/h1-14,16-17,22,24-25,28,35-36H,15H2,(H,31,32,37)/t22-,24-,25-,28-/m1/s1
InChIKeyWIERMBKITJHTJD-ZYWWQZICSA-N
XLogP3.40
TPSA122.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.00
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)-diphenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)-diphenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one (CID 135541547) is 9-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)-diphenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)-diphenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)-diphenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of 9-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)-diphenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
The InChIKey is WIERMBKITJHTJD-ZYWWQZICSA-N. The full InChI is InChI=1S/C29H25ClN4O5/c30-21-13-11-20(12-14-21)29(18-7-3-1-4-8-18,19-9-5-2-6-10-19)38-15-22-24(35)25(36)28(39-22)34-17-33-23-26(34)31-16-32-27(23)37/h1-14,16-17,22,24-25,28,35-36H,15H2,(H,31,32,37)/t22-,24-,25-,28-/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)-diphenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
9-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)-diphenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 545.00 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)-diphenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135541547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).