9-[(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-2,6-dichloropurine

C31H28Cl2N4O3S — CID 10603737

IUPAC9-[(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-2,6-dichloropurine
SMILESClc1nc(Cl)c2ncn([C@H]3S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)c2n1
InChIInChI=1S/C31H28Cl2N4O3S/c32-28-25-29(36-31(33)35-28)37(20-34-25)30-27(40-18-23-14-8-3-9-15-23)26(39-17-22-12-6-2-7-13-22)24(41-30)19-38-16-21-10-4-1-5-11-21/h1-15,20,24,26-27,30H,16-19H2/t24-,26-,27+,30+/m1/s1
InChIKeyJARCDEDWIFWBHB-RUFVNJLVSA-N
MW607.56 g/mol
LogP7.13
Rot. Bonds11

About 9-[(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-2,6-dichloropurine

9-[(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-2,6-dichloropurine (PubChem CID 10603737) has the molecular formula C31H28Cl2N4O3S and a molecular weight of 607.56 g/mol. Its IUPAC name is 9-[(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-2,6-dichloropurine.

Molecular Properties

Compound Name9-[(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-2,6-dichloropurine
PubChem CID10603737
Molecular FormulaC31H28Cl2N4O3S
Molecular Weight607.56 g/mol
Exact Mass606.13
IUPAC Name9-[(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-2,6-dichloropurine
SMILESClc1nc(Cl)c2ncn([C@H]3S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)c2n1
InChIInChI=1S/C31H28Cl2N4O3S/c32-28-25-29(36-31(33)35-28)37(20-34-25)30-27(40-18-23-14-8-3-9-15-23)26(39-17-22-12-6-2-7-13-22)24(41-30)19-38-16-21-10-4-1-5-11-21/h1-15,20,24,26-27,30H,16-19H2/t24-,26-,27+,30+/m1/s1
InChIKeyJARCDEDWIFWBHB-RUFVNJLVSA-N
XLogP7.13
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.56
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

9-[(2R,3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]purine-2,6-diamine
CID 68769949
4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11398434
1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 13009443
(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 66736571
9-[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloropurine
CID 154710604
9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
CID 10962708
(2R,4R,5S,6S)-11-ethyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-7-oxa-3-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 15451680
6-chloro-9-[(1S,2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-2-amine
CID 11202340
2,6-dichloro-9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)purine
CID 89296337
7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dichlorofuro[3,2-d]pyrimidine
CID 155222859
9-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-amine
CID 11570129
(1R,2S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-3-methylidene-4-(phenylmethoxymethyl)cyclopentan-1-ol
CID 87964231

Frequently Asked Questions

What is the IUPAC name of 9-[(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-2,6-dichloropurine?
The IUPAC name of 9-[(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-2,6-dichloropurine (CID 10603737) is 9-[(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-2,6-dichloropurine.
What is the SMILES notation for 9-[(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-2,6-dichloropurine?
The canonical SMILES for 9-[(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-2,6-dichloropurine is Clc1nc(Cl)c2ncn([C@H]3S[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)c2n1.
What is the InChIKey of 9-[(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-2,6-dichloropurine?
The InChIKey is JARCDEDWIFWBHB-RUFVNJLVSA-N. The full InChI is InChI=1S/C31H28Cl2N4O3S/c32-28-25-29(36-31(33)35-28)37(20-34-25)30-27(40-18-23-14-8-3-9-15-23)26(39-17-22-12-6-2-7-13-22)24(41-30)19-38-16-21-10-4-1-5-11-21/h1-15,20,24,26-27,30H,16-19H2/t24-,26-,27+,30+/m1/s1.
What are the key properties of 9-[(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-2,6-dichloropurine?
9-[(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-2,6-dichloropurine has a molecular weight of 607.56 g/mol, XLogP of 7.13, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-2,6-dichloropurine is sourced from PubChem (CID 10603737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).