7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-6-sulfanylidenepurin-2-one

C12H16N4O5S — CID 11438862

IUPAC7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-6-sulfanylidenepurin-2-one
SMILESCn1c(=S)c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n(C)c1=O
InChIInChI=1S/C12H16N4O5S/c1-14-9-6(11(22)15(2)12(14)20)16(4-13-9)10-8(19)7(18)5(3-17)21-10/h4-5,7-8,10,17-19H,3H2,1-2H3/t5-,7-,8-,10-/m1/s1
InChIKeyLIPJLYZNROSSKY-VPCXQMTMSA-N
MW328.35 g/mol
LogP-1.59
Rot. Bonds2

About 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-6-sulfanylidenepurin-2-one

7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-6-sulfanylidenepurin-2-one (PubChem CID 11438862) has the molecular formula C12H16N4O5S and a molecular weight of 328.35 g/mol. Its IUPAC name is 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-6-sulfanylidenepurin-2-one.

Molecular Properties

Compound Name7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-6-sulfanylidenepurin-2-one
PubChem CID11438862
Molecular FormulaC12H16N4O5S
Molecular Weight328.35 g/mol
Exact Mass328.08
IUPAC Name7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-6-sulfanylidenepurin-2-one
SMILESCn1c(=S)c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n(C)c1=O
InChIInChI=1S/C12H16N4O5S/c1-14-9-6(11(22)15(2)12(14)20)16(4-13-9)10-8(19)7(18)5(3-17)21-10/h4-5,7-8,10,17-19H,3H2,1-2H3/t5-,7-,8-,10-/m1/s1
InChIKeyLIPJLYZNROSSKY-VPCXQMTMSA-N
XLogP-1.59
TPSA114.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-1,3,5-triazin-2-one
CID 87109578
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 158990241
6-amino-3-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]purin-2-one
CID 163039997
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 146349673
1-butyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
CID 102152335
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-3H-purine-2,6-dione
CID 5319815
4-(15N)azanyl-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(1,3,5-15N3)1,3,5-triazin-2-one
CID 57369194
4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 158812612
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 1805
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 67397647
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3-methylpurin-6-one
CID 177270617
[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl]-methylmercury;methylmercury
CID 5257418

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-6-sulfanylidenepurin-2-one?
The IUPAC name of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-6-sulfanylidenepurin-2-one (CID 11438862) is 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-6-sulfanylidenepurin-2-one.
What is the SMILES notation for 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-6-sulfanylidenepurin-2-one?
The canonical SMILES for 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-6-sulfanylidenepurin-2-one is Cn1c(=S)c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n(C)c1=O.
What is the InChIKey of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-6-sulfanylidenepurin-2-one?
The InChIKey is LIPJLYZNROSSKY-VPCXQMTMSA-N. The full InChI is InChI=1S/C12H16N4O5S/c1-14-9-6(11(22)15(2)12(14)20)16(4-13-9)10-8(19)7(18)5(3-17)21-10/h4-5,7-8,10,17-19H,3H2,1-2H3/t5-,7-,8-,10-/m1/s1.
What are the key properties of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-6-sulfanylidenepurin-2-one?
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-6-sulfanylidenepurin-2-one has a molecular weight of 328.35 g/mol, XLogP of -1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-6-sulfanylidenepurin-2-one is sourced from PubChem (CID 11438862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).