(3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyridin-2-ylsulfanylmethyl)oxolane-3,4-diol

C19H22N6O4S — CID 46876087

IUPAC(3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyridin-2-ylsulfanylmethyl)oxolane-3,4-diol
SMILESO[C@@H]1[C@@H](CSc2ccccn2)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O
InChIInChI=1S/C19H22N6O4S/c26-15-12(8-30-13-3-1-2-5-20-13)29-19(16(15)27)25-10-23-14-17(21-9-22-18(14)25)24-11-4-6-28-7-11/h1-3,5,9-12,15-16,19,26-27H,4,6-8H2,(H,21,22,24)/t11?,12-,15-,16-,19?/m1/s1
InChIKeyXRCPFVLMWWSWRO-ZHYOAVQCSA-N
MW430.49 g/mol
LogP0.83
Rot. Bonds6

About (3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyridin-2-ylsulfanylmethyl)oxolane-3,4-diol

(3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyridin-2-ylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 46876087) has the molecular formula C19H22N6O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is (3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyridin-2-ylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyridin-2-ylsulfanylmethyl)oxolane-3,4-diol
PubChem CID46876087
Molecular FormulaC19H22N6O4S
Molecular Weight430.49 g/mol
Exact Mass430.14
IUPAC Name(3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyridin-2-ylsulfanylmethyl)oxolane-3,4-diol
SMILESO[C@@H]1[C@@H](CSc2ccccn2)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O
InChIInChI=1S/C19H22N6O4S/c26-15-12(8-30-13-3-1-2-5-20-13)29-19(16(15)27)25-10-23-14-17(21-9-22-18(14)25)24-11-4-6-28-7-11/h1-3,5,9-12,15-16,19,26-27H,4,6-8H2,(H,21,22,24)/t11?,12-,15-,16-,19?/m1/s1
InChIKeyXRCPFVLMWWSWRO-ZHYOAVQCSA-N
XLogP0.83
TPSA127.44 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyridin-2-ylsulfanylmethyl)oxolane-3,4-diol with MolForge

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Launch Full Analysis

Related Compounds

Gs-9667
CID 11561692
(2R,3R,4S,5R)-2-(6-Amino-8-thiophen-2-yl-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol
CID 10066396
1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-phenylurea
CID 70678103
Nnc-21-0136
CID 9936084
2-[6-Amino-2-(2-pyridin-2-yl-ethylamino)-purin-9-yl]-5-hydroxymethyl-tetrahydro-furan-3,4-diol
CID 15036664
(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-((pyridin-3-ylmethyl)amino)-9H-purin-9-yl)tetrahydrofuran-3,4-diol
CID 44401545
5'-S-4-pyridinyl-5'-thio-Adenosine
CID 44401966
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(thiophen-2-ylmethylamino)-9H-purin-9-yl)-tetrahydrofuran-3,4-diol
CID 44451144
N-Cyclopentyl-5'-S-(2-fluorophenyl)-5'-thioadenosine
CID 44582654
N6-Tetrahydrofuranyl-9H-[5-deoxy-5-(2-fluorophenylthio)-beta-D-ribofuranosyl]adenine
CID 44582723
(4S,5S,3R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenylthio)methyl]oxolane-3,4-diol
CID 46875598
(2S,3S,4R,5R)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 59991900

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyridin-2-ylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyridin-2-ylsulfanylmethyl)oxolane-3,4-diol (CID 46876087) is (3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyridin-2-ylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyridin-2-ylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyridin-2-ylsulfanylmethyl)oxolane-3,4-diol is O[C@@H]1[C@@H](CSc2ccccn2)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O.
What is the InChIKey of (3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyridin-2-ylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is XRCPFVLMWWSWRO-ZHYOAVQCSA-N. The full InChI is InChI=1S/C19H22N6O4S/c26-15-12(8-30-13-3-1-2-5-20-13)29-19(16(15)27)25-10-23-14-17(21-9-22-18(14)25)24-11-4-6-28-7-11/h1-3,5,9-12,15-16,19,26-27H,4,6-8H2,(H,21,22,24)/t11?,12-,15-,16-,19?/m1/s1.
What are the key properties of (3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyridin-2-ylsulfanylmethyl)oxolane-3,4-diol?
(3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyridin-2-ylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 430.49 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-(pyridin-2-ylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 46876087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).