(2S,3S,4R)-2-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

C17H18N8O3S — CID 142801965

About (2S,3S,4R)-2-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

(2S,3S,4R)-2-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol (PubChem CID 142801965) has the molecular formula C17H18N8O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is (2S,3S,4R)-2-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3S,4R)-2-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
• PubChem CID: 142801965
• Molecular Formula: C17H18N8O3S
• Molecular Weight: 414.45 g/mol
• Exact Mass: 414.12
• IUPAC Name: (2S,3S,4R)-2-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
• SMILES: Nc1ccc2nc(SC[C@H]3OC(n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[nH]c2c1
• InChI: InChI=1S/C17H18N8O3S/c18-7-1-2-8-9(3-7)24-17(23-8)29-4-10-12(26)13(27)16(28-10)25-6-22-11-14(19)20-5-21-15(11)25/h1-3,5-6,10,12-13,16,26-27H,4,18H2,(H,23,24)(H2,19,20,21)/t10-,12-,13-,16?/m1/s1
• InChIKey: WNVBPSXXDYMPEQ-AARXTDBFSA-N
• XLogP: 0.28
• TPSA: 174.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.45
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?

The IUPAC name of (2S,3S,4R)-2-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol (CID 142801965) is (2S,3S,4R)-2-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol.

What is the SMILES notation for (2S,3S,4R)-2-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?

The canonical SMILES for (2S,3S,4R)-2-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol is Nc1ccc2nc(SC[C@H]3OC(n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[nH]c2c1.

What is the InChIKey of (2S,3S,4R)-2-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?

The InChIKey is WNVBPSXXDYMPEQ-AARXTDBFSA-N. The full InChI is InChI=1S/C17H18N8O3S/c18-7-1-2-8-9(3-7)24-17(23-8)29-4-10-12(26)13(27)16(28-10)25-6-22-11-14(19)20-5-21-15(11)25/h1-3,5-6,10,12-13,16,26-27H,4,18H2,(H,23,24)(H2,19,20,21)/t10-,12-,13-,16?/m1/s1.

What are the key properties of (2S,3S,4R)-2-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?

(2S,3S,4R)-2-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol has a molecular weight of 414.45 g/mol, XLogP of 0.28, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R)-2-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 142801965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).