3-[(2-amino-7H-purin-6-yl)sulfanyl]propane-1,2-diol

C8H11N5O2S — CID 114788446

IUPAC3-[(2-amino-7H-purin-6-yl)sulfanyl]propane-1,2-diol
SMILESNc1nc(SCC(O)CO)c2[nH]cnc2n1
InChIInChI=1S/C8H11N5O2S/c9-8-12-6-5(10-3-11-6)7(13-8)16-2-4(15)1-14/h3-4,14-15H,1-2H2,(H3,9,10,11,12,13)
InChIKeyXRINDMMDLKDNRH-UHFFFAOYSA-N
MW241.28 g/mol
LogP-0.62
Rot. Bonds4

About 3-[(2-amino-7H-purin-6-yl)sulfanyl]propane-1,2-diol

3-[(2-amino-7H-purin-6-yl)sulfanyl]propane-1,2-diol (PubChem CID 114788446) has the molecular formula C8H11N5O2S and a molecular weight of 241.28 g/mol. Its IUPAC name is 3-[(2-amino-7H-purin-6-yl)sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(2-amino-7H-purin-6-yl)sulfanyl]propane-1,2-diol
PubChem CID114788446
Molecular FormulaC8H11N5O2S
Molecular Weight241.28 g/mol
Exact Mass241.06
IUPAC Name3-[(2-amino-7H-purin-6-yl)sulfanyl]propane-1,2-diol
SMILESNc1nc(SCC(O)CO)c2[nH]cnc2n1
InChIInChI=1S/C8H11N5O2S/c9-8-12-6-5(10-3-11-6)7(13-8)16-2-4(15)1-14/h3-4,14-15H,1-2H2,(H3,9,10,11,12,13)
InChIKeyXRINDMMDLKDNRH-UHFFFAOYSA-N
XLogP-0.62
TPSA120.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one
CID 3336308
bis(1-[(2-amino-7H-purin-6-yl)sulfanyl]-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol);hydrate
CID 88527467
3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-(3,4-dimethoxyanilino)propanoic acid
CID 166565164
(2-amino-7H-purin-6-yl)methanol
CID 11593490
(2R)-3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-[(3,4-dimethoxybenzoyl)amino]propanoic acid
CID 167287922
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4,6-difluoropyrimidin-2-yl)acetamide
CID 166565114
1-chloro-3-(7H-purin-6-ylsulfanyl)propan-2-ol
CID 10467018
N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-4-oxo-1H-pyridine-2-carboxamide
CID 166565225
N-(4-amino-2-hydroxyphenyl)-2-[(2-amino-7H-purin-6-yl)sulfanyl]acetamide
CID 167288082
6-[(2S)-2-(3,4-dimethoxyanilino)pentyl]sulfanyl-7H-purin-2-amine
CID 166565155
6-[2-(3,4-dimethoxyanilino)pentylsulfanyl]-7H-purin-2-amine
CID 166565269
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2,4-difluoro-5-hydroxyphenyl)acetamide
CID 167287999

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-7H-purin-6-yl)sulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(2-amino-7H-purin-6-yl)sulfanyl]propane-1,2-diol (CID 114788446) is 3-[(2-amino-7H-purin-6-yl)sulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(2-amino-7H-purin-6-yl)sulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(2-amino-7H-purin-6-yl)sulfanyl]propane-1,2-diol is Nc1nc(SCC(O)CO)c2[nH]cnc2n1.
What is the InChIKey of 3-[(2-amino-7H-purin-6-yl)sulfanyl]propane-1,2-diol?
The InChIKey is XRINDMMDLKDNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O2S/c9-8-12-6-5(10-3-11-6)7(13-8)16-2-4(15)1-14/h3-4,14-15H,1-2H2,(H3,9,10,11,12,13).
What are the key properties of 3-[(2-amino-7H-purin-6-yl)sulfanyl]propane-1,2-diol?
3-[(2-amino-7H-purin-6-yl)sulfanyl]propane-1,2-diol has a molecular weight of 241.28 g/mol, XLogP of -0.62, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-7H-purin-6-yl)sulfanyl]propane-1,2-diol is sourced from PubChem (CID 114788446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).