9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(4-methylphenyl)sulfanyl-3H-purin-2-one

C20H22N4O5S — CID 15693166

IUPAC9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(4-methylphenyl)sulfanyl-3H-purin-2-one
SMILESCc1ccc(Sc2nc(=O)[nH]c3c2ncn3[C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C20H22N4O5S/c1-10-4-6-11(7-5-10)30-17-13-16(22-19(26)23-17)24(9-21-13)18-15-14(12(8-25)27-18)28-20(2,3)29-15/h4-7,9,12,14-15,18,25H,8H2,1-3H3,(H,22,23,26)/t12-,14-,15-,18-/m1/s1
InChIKeyPYMGHVLSNSAKDS-SCFUHWHPSA-N
MW430.49 g/mol
LogP1.99
Rot. Bonds4

About 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(4-methylphenyl)sulfanyl-3H-purin-2-one

9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(4-methylphenyl)sulfanyl-3H-purin-2-one (PubChem CID 15693166) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(4-methylphenyl)sulfanyl-3H-purin-2-one.

Molecular Properties

Compound Name9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(4-methylphenyl)sulfanyl-3H-purin-2-one
PubChem CID15693166
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Name9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(4-methylphenyl)sulfanyl-3H-purin-2-one
SMILESCc1ccc(Sc2nc(=O)[nH]c3c2ncn3[C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C20H22N4O5S/c1-10-4-6-11(7-5-10)30-17-13-16(22-19(26)23-17)24(9-21-13)18-15-14(12(8-25)27-18)28-20(2,3)29-15/h4-7,9,12,14-15,18,25H,8H2,1-3H3,(H,22,23,26)/t12-,14-,15-,18-/m1/s1
InChIKeyPYMGHVLSNSAKDS-SCFUHWHPSA-N
XLogP1.99
TPSA111.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(4-methylphenyl)sulfanyl-3H-purin-2-one with MolForge

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Related Compounds

9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3H-purine-2,6-dione
CID 66649260
9-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137199701
9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3H-purine-6-thione
CID 51404017
1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508
[(3aR,4R,6R,6aR)-4-[6-(hydroxymethyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 175378926
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
9-[(3aS,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-1,3-dihydropurin-6-one
CID 98456548
9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-1,3-dihydropurin-6-one
CID 98456547
[[6-chloro-9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]amino]methanone;rubidium(1+)
CID 58085652
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(5-hydroxypentyl)purin-6-one
CID 11132994
[(3aR,4R,6R,6aS)-4-[6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 162858832
9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-amino-1H-purin-2-one
CID 11729835

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(4-methylphenyl)sulfanyl-3H-purin-2-one?
The IUPAC name of 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(4-methylphenyl)sulfanyl-3H-purin-2-one (CID 15693166) is 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(4-methylphenyl)sulfanyl-3H-purin-2-one.
What is the SMILES notation for 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(4-methylphenyl)sulfanyl-3H-purin-2-one?
The canonical SMILES for 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(4-methylphenyl)sulfanyl-3H-purin-2-one is Cc1ccc(Sc2nc(=O)[nH]c3c2ncn3[C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)cc1.
What is the InChIKey of 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(4-methylphenyl)sulfanyl-3H-purin-2-one?
The InChIKey is PYMGHVLSNSAKDS-SCFUHWHPSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-10-4-6-11(7-5-10)30-17-13-16(22-19(26)23-17)24(9-21-13)18-15-14(12(8-25)27-18)28-20(2,3)29-15/h4-7,9,12,14-15,18,25H,8H2,1-3H3,(H,22,23,26)/t12-,14-,15-,18-/m1/s1.
What are the key properties of 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(4-methylphenyl)sulfanyl-3H-purin-2-one?
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(4-methylphenyl)sulfanyl-3H-purin-2-one has a molecular weight of 430.49 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(4-methylphenyl)sulfanyl-3H-purin-2-one is sourced from PubChem (CID 15693166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).