1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide

C18H18N8O4S — CID 59763117

IUPAC1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)[nH]c(=S)n2C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H18N8O4S/c19-14-11-16(22-5-21-14)26(6-23-11)17-13(28)12(27)10(30-17)4-25-9-2-1-7(15(20)29)3-8(9)24-18(25)31/h1-3,5-6,10,12-13,17,27-28H,4H2,(H2,20,29)(H,24,31)(H2,19,21,22)/t10-,12-,13-,17-/m1/s1
InChIKeyLBQPUSVNJVRXPW-CNEMSGBDSA-N
MW442.46 g/mol
LogP-0.16
Rot. Bonds4

About 1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide

1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide (PubChem CID 59763117) has the molecular formula C18H18N8O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is 1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide
PubChem CID59763117
Molecular FormulaC18H18N8O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)[nH]c(=S)n2C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H18N8O4S/c19-14-11-16(22-5-21-14)26(6-23-11)17-13(28)12(27)10(30-17)4-25-9-2-1-7(15(20)29)3-8(9)24-18(25)31/h1-3,5-6,10,12-13,17,27-28H,4H2,(H2,20,29)(H,24,31)(H2,19,21,22)/t10-,12-,13-,17-/m1/s1
InChIKeyLBQPUSVNJVRXPW-CNEMSGBDSA-N
XLogP-0.16
TPSA183.12 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-phenylbenzimidazol-1-yl)methyl]oxolane-3,4-diol
CID 58996867
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
3-[(2R,3S,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propanamide
CID 46874719
(2R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol
CID 87074451
(2R,4R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol
CID 59996248
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(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
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
methyl 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
CID 131858771
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide?
The IUPAC name of 1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide (CID 59763117) is 1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide is NC(=O)c1ccc2c(c1)[nH]c(=S)n2C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide?
The InChIKey is LBQPUSVNJVRXPW-CNEMSGBDSA-N. The full InChI is InChI=1S/C18H18N8O4S/c19-14-11-16(22-5-21-14)26(6-23-11)17-13(28)12(27)10(30-17)4-25-9-2-1-7(15(20)29)3-8(9)24-18(25)31/h1-3,5-6,10,12-13,17,27-28H,4H2,(H2,20,29)(H,24,31)(H2,19,21,22)/t10-,12-,13-,17-/m1/s1.
What are the key properties of 1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide?
1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide has a molecular weight of 442.46 g/mol, XLogP of -0.16, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 59763117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).