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

C31H32N6O3S — CID 68769949

IUPAC9-[(2R,3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]purine-2,6-diamine
SMILESNc1nc(N)c2ncn([C@@H]3S[C@@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)c2n1
InChIInChI=1S/C31H32N6O3S/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,(H4,32,33,35,36)/t24-,26+,27-,30+/m0/s1
InChIKeyMQEFWJUALHEELR-IXMKEJRMSA-N
MW568.70 g/mol
LogP4.99
Rot. Bonds11

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

9-[(2R,3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]purine-2,6-diamine (PubChem CID 68769949) has the molecular formula C31H32N6O3S and a molecular weight of 568.70 g/mol. Its IUPAC name is 9-[(2R,3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]purine-2,6-diamine.

Molecular Properties

Compound Name9-[(2R,3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]purine-2,6-diamine
PubChem CID68769949
Molecular FormulaC31H32N6O3S
Molecular Weight568.70 g/mol
Exact Mass568.23
IUPAC Name9-[(2R,3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]purine-2,6-diamine
SMILESNc1nc(N)c2ncn([C@@H]3S[C@@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)c2n1
InChIInChI=1S/C31H32N6O3S/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,(H4,32,33,35,36)/t24-,26+,27-,30+/m0/s1
InChIKeyMQEFWJUALHEELR-IXMKEJRMSA-N
XLogP4.99
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

9-[(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-2,6-dichloropurine
CID 10603737
4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11398434
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
(1S,2S,3S,5S)-5-(6-aminopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 10837060
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
(2R,4R,5S,6S,7R)-2-(6-aminopurin-9-yl)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-one
CID 146028016
(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
9-[(2R,3S,5R)-3,4-dimethoxy-5-(methoxymethyl)thiolan-2-yl]purin-6-amine
CID 58287941
6-chloro-9-[(1S,2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-2-amine
CID 11202340
[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-bis(phenylmethoxy)cyclopentyl]methanol
CID 10433651

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]purine-2,6-diamine?
The IUPAC name of 9-[(2R,3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]purine-2,6-diamine (CID 68769949) is 9-[(2R,3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]purine-2,6-diamine.
What is the SMILES notation for 9-[(2R,3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]purine-2,6-diamine?
The canonical SMILES for 9-[(2R,3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]purine-2,6-diamine is Nc1nc(N)c2ncn([C@@H]3S[C@@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)c2n1.
What is the InChIKey of 9-[(2R,3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]purine-2,6-diamine?
The InChIKey is MQEFWJUALHEELR-IXMKEJRMSA-N. The full InChI is InChI=1S/C31H32N6O3S/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,(H4,32,33,35,36)/t24-,26+,27-,30+/m0/s1.
What are the key properties of 9-[(2R,3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]purine-2,6-diamine?
9-[(2R,3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]purine-2,6-diamine has a molecular weight of 568.70 g/mol, XLogP of 4.99, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]purine-2,6-diamine is sourced from PubChem (CID 68769949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).