5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(methylamino)-[1,3]thiazolo[4,5-d]pyrimidin-2-one

C11H15N5O5S — CID 10172045

IUPAC5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(methylamino)-[1,3]thiazolo[4,5-d]pyrimidin-2-one
SMILESCNc1nc(N)nc2c1sc(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H15N5O5S/c1-13-7-6-8(15-10(12)14-7)16(11(20)22-6)9-5(19)4(18)3(2-17)21-9/h3-5,9,17-19H,2H2,1H3,(H3,12,13,14,15)/t3-,4-,5-,9-/m1/s1
InChIKeyWLLCWFCNXQFMOU-UFMOHRQQSA-N
MW329.34 g/mol
LogP-1.91
Rot. Bonds3

About 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(methylamino)-[1,3]thiazolo[4,5-d]pyrimidin-2-one

5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(methylamino)-[1,3]thiazolo[4,5-d]pyrimidin-2-one (PubChem CID 10172045) has the molecular formula C11H15N5O5S and a molecular weight of 329.34 g/mol. Its IUPAC name is 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(methylamino)-[1,3]thiazolo[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(methylamino)-[1,3]thiazolo[4,5-d]pyrimidin-2-one
PubChem CID10172045
Molecular FormulaC11H15N5O5S
Molecular Weight329.34 g/mol
Exact Mass329.08
IUPAC Name5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(methylamino)-[1,3]thiazolo[4,5-d]pyrimidin-2-one
SMILESCNc1nc(N)nc2c1sc(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H15N5O5S/c1-13-7-6-8(15-10(12)14-7)16(11(20)22-6)9-5(19)4(18)3(2-17)21-9/h3-5,9,17-19H,2H2,1H3,(H3,12,13,14,15)/t3-,4-,5-,9-/m1/s1
InChIKeyWLLCWFCNXQFMOU-UFMOHRQQSA-N
XLogP-1.91
TPSA155.75 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.34
LogP ≤ 5-1.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(methylamino)-[1,3]thiazolo[4,5-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(methylamino)-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The IUPAC name of 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(methylamino)-[1,3]thiazolo[4,5-d]pyrimidin-2-one (CID 10172045) is 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(methylamino)-[1,3]thiazolo[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(methylamino)-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The canonical SMILES for 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(methylamino)-[1,3]thiazolo[4,5-d]pyrimidin-2-one is CNc1nc(N)nc2c1sc(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(methylamino)-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The InChIKey is WLLCWFCNXQFMOU-UFMOHRQQSA-N. The full InChI is InChI=1S/C11H15N5O5S/c1-13-7-6-8(15-10(12)14-7)16(11(20)22-6)9-5(19)4(18)3(2-17)21-9/h3-5,9,17-19H,2H2,1H3,(H3,12,13,14,15)/t3-,4-,5-,9-/m1/s1.
What are the key properties of 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(methylamino)-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(methylamino)-[1,3]thiazolo[4,5-d]pyrimidin-2-one has a molecular weight of 329.34 g/mol, XLogP of -1.91, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(methylamino)-[1,3]thiazolo[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 10172045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).