2-amino-8-benzylsulfanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione

C17H19N5O4S2 — CID 155526483

IUPAC2-amino-8-benzylsulfanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
SMILESNc1nc(=S)c2nc(SCc3ccccc3)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
InChIInChI=1S/C17H19N5O4S2/c18-16-20-13-10(14(27)21-16)19-17(28-7-8-4-2-1-3-5-8)22(13)15-12(25)11(24)9(6-23)26-15/h1-5,9,11-12,15,23-25H,6-7H2,(H3,18,20,21,27)/t9-,11-,12-,15-/m1/s1
InChIKeyOMMZEDBLCXGYEC-SDBHATRESA-N
MW421.50 g/mol
LogP0.97
Rot. Bonds5

About 2-amino-8-benzylsulfanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione

2-amino-8-benzylsulfanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione (PubChem CID 155526483) has the molecular formula C17H19N5O4S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-amino-8-benzylsulfanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione.

Molecular Properties

Compound Name2-amino-8-benzylsulfanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
PubChem CID155526483
Molecular FormulaC17H19N5O4S2
Molecular Weight421.50 g/mol
Exact Mass421.09
IUPAC Name2-amino-8-benzylsulfanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
SMILESNc1nc(=S)c2nc(SCc3ccccc3)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
InChIInChI=1S/C17H19N5O4S2/c18-16-20-13-10(14(27)21-16)19-17(28-7-8-4-2-1-3-5-8)22(13)15-12(25)11(24)9(6-23)26-15/h1-5,9,11-12,15,23-25H,6-7H2,(H3,18,20,21,27)/t9-,11-,12-,15-/m1/s1
InChIKeyOMMZEDBLCXGYEC-SDBHATRESA-N
XLogP0.97
TPSA142.44 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-benzylsulfanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
The IUPAC name of 2-amino-8-benzylsulfanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione (CID 155526483) is 2-amino-8-benzylsulfanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione.
What is the SMILES notation for 2-amino-8-benzylsulfanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
The canonical SMILES for 2-amino-8-benzylsulfanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione is Nc1nc(=S)c2nc(SCc3ccccc3)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1.
What is the InChIKey of 2-amino-8-benzylsulfanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
The InChIKey is OMMZEDBLCXGYEC-SDBHATRESA-N. The full InChI is InChI=1S/C17H19N5O4S2/c18-16-20-13-10(14(27)21-16)19-17(28-7-8-4-2-1-3-5-8)22(13)15-12(25)11(24)9(6-23)26-15/h1-5,9,11-12,15,23-25H,6-7H2,(H3,18,20,21,27)/t9-,11-,12-,15-/m1/s1.
What are the key properties of 2-amino-8-benzylsulfanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
2-amino-8-benzylsulfanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione has a molecular weight of 421.50 g/mol, XLogP of 0.97, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-benzylsulfanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione is sourced from PubChem (CID 155526483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).