2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one

C11H15N5O4S — CID 135509822

IUPAC2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCSC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H15N5O4S/c1-21-2-4-6(17)7(18)10(20-4)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1
InChIKeyXZBAOIZOOACFSY-KQYNXXCUSA-N
MW313.34 g/mol
LogP-1.32
Rot. Bonds3

About 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135509822) has the molecular formula C11H15N5O4S and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135509822
Molecular FormulaC11H15N5O4S
Molecular Weight313.34 g/mol
Exact Mass313.08
IUPAC Name2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCSC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H15N5O4S/c1-21-2-4-6(17)7(18)10(20-4)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1
InChIKeyXZBAOIZOOACFSY-KQYNXXCUSA-N
XLogP-1.32
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one 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 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one (CID 135509822) is 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one is CSC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is XZBAOIZOOACFSY-KQYNXXCUSA-N. The full InChI is InChI=1S/C11H15N5O4S/c1-21-2-4-6(17)7(18)10(20-4)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 313.34 g/mol, XLogP of -1.32, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135509822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).