(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol

C23H28N10O7S2 — CID 158692683

IUPAC(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
SMILESCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(=O)O[C@@H]21.CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H13N5O4S.C11H15N5O3S/c1-22-2-5-7-8(21-12(18)20-7)11(19-5)17-4-16-6-9(13)14-3-15-10(6)17;1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11H,2H2,1H3,(H2,13,14,15);3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t2*5-,7-,8-,11-/m11/s1
InChIKeyIGNZEPCRWSRYJY-XZWUTKFBSA-N
MW620.67 g/mol
LogP-0.04
Rot. Bonds6

About (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol

(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 158692683) has the molecular formula C23H28N10O7S2 and a molecular weight of 620.67 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
PubChem CID158692683
Molecular FormulaC23H28N10O7S2
Molecular Weight620.67 g/mol
Exact Mass620.16
IUPAC Name(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
SMILESCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(=O)O[C@@H]21.CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H13N5O4S.C11H15N5O3S/c1-22-2-5-7-8(21-12(18)20-7)11(19-5)17-4-16-6-9(13)14-3-15-10(6)17;1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11H,2H2,1H3,(H2,13,14,15);3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t2*5-,7-,8-,11-/m11/s1
InChIKeyIGNZEPCRWSRYJY-XZWUTKFBSA-N
XLogP-0.04
TPSA233.69 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.67
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(3aS,4R,6S)-4-(6-aminopurin-9-yl)-6-(methylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(methylselanylmethyl)oxolane-3,4-diol
CID 158090773
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 158695276
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(1-hydroxyethyl)-4-sulfanyloxolan-3-ol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 159700299
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 46874970
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-fluoroethylsulfanylmethyl)oxolane-3,4-diol
CID 67733104
2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 4034740
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl thiocyanate
CID 5032106
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol (CID 158692683) is (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol is CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(=O)O[C@@H]21.CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is IGNZEPCRWSRYJY-XZWUTKFBSA-N. The full InChI is InChI=1S/C12H13N5O4S.C11H15N5O3S/c1-22-2-5-7-8(21-12(18)20-7)11(19-5)17-4-16-6-9(13)14-3-15-10(6)17;1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11H,2H2,1H3,(H2,13,14,15);3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t2*5-,7-,8-,11-/m11/s1.
What are the key properties of (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 620.67 g/mol, XLogP of -0.04, 6 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 158692683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).