(3R,4S,5R)-2-[2-amino-6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C15H18N6O5 — CID 46875731

IUPAC(3R,4S,5R)-2-[2-amino-6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(NCc2ccco2)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C15H18N6O5/c16-15-19-12(17-4-7-2-1-3-25-7)9-13(20-15)21(6-18-9)14-11(24)10(23)8(5-22)26-14/h1-3,6,8,10-11,14,22-24H,4-5H2,(H3,16,17,19,20)/t8-,10-,11-,14?/m1/s1
InChIKeyDTOXHQUCHLAJFD-OYBGHCQBSA-N
MW362.35 g/mol
LogP-0.77
Rot. Bonds5

About (3R,4S,5R)-2-[2-amino-6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-[2-amino-6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46875731) has the molecular formula C15H18N6O5 and a molecular weight of 362.35 g/mol. Its IUPAC name is (3R,4S,5R)-2-[2-amino-6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[2-amino-6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46875731
Molecular FormulaC15H18N6O5
Molecular Weight362.35 g/mol
Exact Mass362.13
IUPAC Name(3R,4S,5R)-2-[2-amino-6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(NCc2ccco2)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C15H18N6O5/c16-15-19-12(17-4-7-2-1-3-25-7)9-13(20-15)21(6-18-9)14-11(24)10(23)8(5-22)26-14/h1-3,6,8,10-11,14,22-24H,4-5H2,(H3,16,17,19,20)/t8-,10-,11-,14?/m1/s1
InChIKeyDTOXHQUCHLAJFD-OYBGHCQBSA-N
XLogP-0.77
TPSA164.71 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.35
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (3R,4S,5R)-2-[2-amino-6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[2-amino-6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[2-amino-6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46875731) is (3R,4S,5R)-2-[2-amino-6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[2-amino-6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[2-amino-6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(NCc2ccco2)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (3R,4S,5R)-2-[2-amino-6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is DTOXHQUCHLAJFD-OYBGHCQBSA-N. The full InChI is InChI=1S/C15H18N6O5/c16-15-19-12(17-4-7-2-1-3-25-7)9-13(20-15)21(6-18-9)14-11(24)10(23)8(5-22)26-14/h1-3,6,8,10-11,14,22-24H,4-5H2,(H3,16,17,19,20)/t8-,10-,11-,14?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[2-amino-6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[2-amino-6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 362.35 g/mol, XLogP of -0.77, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[2-amino-6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46875731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).