9-[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloropurine

C31H29ClN4O4 — CID 154710604

IUPAC9-[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloropurine
SMILESClc1ncc2ncn(C3O[C@@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)c2n1
InChIInChI=1S/C31H29ClN4O4/c32-31-33-16-25-29(35-31)36(21-34-25)30-28(39-19-24-14-8-3-9-15-24)27(38-18-23-12-6-2-7-13-23)26(40-30)20-37-17-22-10-4-1-5-11-22/h1-16,21,26-28,30H,17-20H2/t26-,27-,28-,30?/m0/s1
InChIKeyZHKINCBSRWQGEJ-JNVBTDMXSA-N
MW557.05 g/mol
LogP5.76
Rot. Bonds11

About 9-[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloropurine

9-[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloropurine (PubChem CID 154710604) has the molecular formula C31H29ClN4O4 and a molecular weight of 557.05 g/mol. Its IUPAC name is 9-[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloropurine.

Molecular Properties

Compound Name9-[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloropurine
PubChem CID154710604
Molecular FormulaC31H29ClN4O4
Molecular Weight557.05 g/mol
Exact Mass556.19
IUPAC Name9-[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloropurine
SMILESClc1ncc2ncn(C3O[C@@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)c2n1
InChIInChI=1S/C31H29ClN4O4/c32-31-33-16-25-29(35-31)36(21-34-25)30-28(39-19-24-14-8-3-9-15-24)27(38-18-23-12-6-2-7-13-23)26(40-30)20-37-17-22-10-4-1-5-11-22/h1-16,21,26-28,30H,17-20H2/t26-,27-,28-,30?/m0/s1
InChIKeyZHKINCBSRWQGEJ-JNVBTDMXSA-N
XLogP5.76
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.05
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
CID 10962708
9-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-amine
CID 11570129
9-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purine
CID 10579148
7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
CID 86586075
6-azido-9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurine
CID 54489761
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
1-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-nitrobenzimidazole
CID 5156750
(2R,5R)-2-chloro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 154723148
1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]imidazole
CID 11261834
1-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrole-2-carbaldehyde
CID 87396646
[7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]hydrazine
CID 54146623
1-[(2S,3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71500431

Frequently Asked Questions

What is the IUPAC name of 9-[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloropurine?
The IUPAC name of 9-[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloropurine (CID 154710604) is 9-[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloropurine.
What is the SMILES notation for 9-[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloropurine?
The canonical SMILES for 9-[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloropurine is Clc1ncc2ncn(C3O[C@@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)c2n1.
What is the InChIKey of 9-[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloropurine?
The InChIKey is ZHKINCBSRWQGEJ-JNVBTDMXSA-N. The full InChI is InChI=1S/C31H29ClN4O4/c32-31-33-16-25-29(35-31)36(21-34-25)30-28(39-19-24-14-8-3-9-15-24)27(38-18-23-12-6-2-7-13-23)26(40-30)20-37-17-22-10-4-1-5-11-22/h1-16,21,26-28,30H,17-20H2/t26-,27-,28-,30?/m0/s1.
What are the key properties of 9-[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloropurine?
9-[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloropurine has a molecular weight of 557.05 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloropurine is sourced from PubChem (CID 154710604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).