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

C13H17N5O5S — CID 10193667

IUPAC5-amino-7-(cyclopropylamino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
SMILESNc1nc(NC2CC2)c2sc(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C13H17N5O5S/c14-12-16-9(15-4-1-2-4)8-10(17-12)18(13(22)24-8)11-7(21)6(20)5(3-19)23-11/h4-7,11,19-21H,1-3H2,(H3,14,15,16,17)/t5-,6-,7-,11-/m1/s1
InChIKeyNATDZUWOTJGURB-OJKLQORTSA-N
MW355.38 g/mol
LogP-1.38
Rot. Bonds4

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

5-amino-7-(cyclopropylamino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one (PubChem CID 10193667) has the molecular formula C13H17N5O5S and a molecular weight of 355.38 g/mol. Its IUPAC name is 5-amino-7-(cyclopropylamino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name5-amino-7-(cyclopropylamino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
PubChem CID10193667
Molecular FormulaC13H17N5O5S
Molecular Weight355.38 g/mol
Exact Mass355.10
IUPAC Name5-amino-7-(cyclopropylamino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
SMILESNc1nc(NC2CC2)c2sc(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C13H17N5O5S/c14-12-16-9(15-4-1-2-4)8-10(17-12)18(13(22)24-8)11-7(21)6(20)5(3-19)23-11/h4-7,11,19-21H,1-3H2,(H3,14,15,16,17)/t5-,6-,7-,11-/m1/s1
InChIKeyNATDZUWOTJGURB-OJKLQORTSA-N
XLogP-1.38
TPSA155.75 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.38
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(cyclopropylamino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The IUPAC name of 5-amino-7-(cyclopropylamino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one (CID 10193667) is 5-amino-7-(cyclopropylamino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 5-amino-7-(cyclopropylamino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The canonical SMILES for 5-amino-7-(cyclopropylamino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one is Nc1nc(NC2CC2)c2sc(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of 5-amino-7-(cyclopropylamino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The InChIKey is NATDZUWOTJGURB-OJKLQORTSA-N. The full InChI is InChI=1S/C13H17N5O5S/c14-12-16-9(15-4-1-2-4)8-10(17-12)18(13(22)24-8)11-7(21)6(20)5(3-19)23-11/h4-7,11,19-21H,1-3H2,(H3,14,15,16,17)/t5-,6-,7-,11-/m1/s1.
What are the key properties of 5-amino-7-(cyclopropylamino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
5-amino-7-(cyclopropylamino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one has a molecular weight of 355.38 g/mol, XLogP of -1.38, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(cyclopropylamino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 10193667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).