(2R,3R,4S,5R)-2-(6-amino-2-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C17H19N5O4S — CID 15571954

IUPAC(2R,3R,4S,5R)-2-(6-amino-2-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(SCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H19N5O4S/c18-14-11-15(21-17(20-14)27-7-9-4-2-1-3-5-9)22(8-19-11)16-13(25)12(24)10(6-23)26-16/h1-5,8,10,12-13,16,23-25H,6-7H2,(H2,18,20,21)/t10-,12-,13-,16-/m1/s1
InChIKeyNHKVVDFZMRMNRB-XNIJJKJLSA-N
MW389.44 g/mol
LogP0.31
Rot. Bonds5

About (2R,3R,4S,5R)-2-(6-amino-2-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-amino-2-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 15571954) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-amino-2-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-amino-2-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID15571954
Molecular FormulaC17H19N5O4S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC Name(2R,3R,4S,5R)-2-(6-amino-2-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(SCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H19N5O4S/c18-14-11-15(21-17(20-14)27-7-9-4-2-1-3-5-9)22(8-19-11)16-13(25)12(24)10(6-23)26-16/h1-5,8,10,12-13,16,23-25H,6-7H2,(H2,18,20,21)/t10-,12-,13-,16-/m1/s1
InChIKeyNHKVVDFZMRMNRB-XNIJJKJLSA-N
XLogP0.31
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-amino-2-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-amino-2-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 15571954) is (2R,3R,4S,5R)-2-(6-amino-2-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-amino-2-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-amino-2-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(SCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-amino-2-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is NHKVVDFZMRMNRB-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H19N5O4S/c18-14-11-15(21-17(20-14)27-7-9-4-2-1-3-5-9)22(8-19-11)16-13(25)12(24)10(6-23)26-16/h1-5,8,10,12-13,16,23-25H,6-7H2,(H2,18,20,21)/t10-,12-,13-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-amino-2-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-amino-2-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 389.44 g/mol, XLogP of 0.31, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-amino-2-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 15571954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).