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

C15H21N5O5S — CID 10126463

IUPAC5-amino-7-(cyclopentylamino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
SMILESNc1nc(NC2CCCC2)c2sc(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C15H21N5O5S/c16-14-18-11(17-6-3-1-2-4-6)10-12(19-14)20(15(24)26-10)13-9(23)8(22)7(5-21)25-13/h6-9,13,21-23H,1-5H2,(H3,16,17,18,19)/t7-,8-,9-,13-/m1/s1
InChIKeyYITJQMBPXNXOTP-WBPNIITGSA-N
MW383.43 g/mol
LogP-0.60
Rot. Bonds4

About 5-amino-7-(cyclopentylamino)-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-(cyclopentylamino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one (PubChem CID 10126463) has the molecular formula C15H21N5O5S and a molecular weight of 383.43 g/mol. Its IUPAC name is 5-amino-7-(cyclopentylamino)-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-(cyclopentylamino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
PubChem CID10126463
Molecular FormulaC15H21N5O5S
Molecular Weight383.43 g/mol
Exact Mass383.13
IUPAC Name5-amino-7-(cyclopentylamino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
SMILESNc1nc(NC2CCCC2)c2sc(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C15H21N5O5S/c16-14-18-11(17-6-3-1-2-4-6)10-12(19-14)20(15(24)26-10)13-9(23)8(22)7(5-21)25-13/h6-9,13,21-23H,1-5H2,(H3,16,17,18,19)/t7-,8-,9-,13-/m1/s1
InChIKeyYITJQMBPXNXOTP-WBPNIITGSA-N
XLogP-0.60
TPSA155.75 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.43
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(cyclopentylamino)-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-(cyclopentylamino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one (CID 10126463) is 5-amino-7-(cyclopentylamino)-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-(cyclopentylamino)-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-(cyclopentylamino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one is Nc1nc(NC2CCCC2)c2sc(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of 5-amino-7-(cyclopentylamino)-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 YITJQMBPXNXOTP-WBPNIITGSA-N. The full InChI is InChI=1S/C15H21N5O5S/c16-14-18-11(17-6-3-1-2-4-6)10-12(19-14)20(15(24)26-10)13-9(23)8(22)7(5-21)25-13/h6-9,13,21-23H,1-5H2,(H3,16,17,18,19)/t7-,8-,9-,13-/m1/s1.
What are the key properties of 5-amino-7-(cyclopentylamino)-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-(cyclopentylamino)-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 383.43 g/mol, XLogP of -0.60, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(cyclopentylamino)-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 10126463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).