(1S,2R,3S,4R)-4-[6-amino-2-[2-(1,3-thiazol-2-yl)ethynyl]purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide

C18H19N7O3S — CID 101146400

IUPAC(1S,2R,3S,4R)-4-[6-amino-2-[2-(1,3-thiazol-2-yl)ethynyl]purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide
SMILESCCNC(=O)[C@H]1C[C@@H](n2cnc3c(N)nc(C#Cc4nccs4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H19N7O3S/c1-2-20-18(28)9-7-10(15(27)14(9)26)25-8-22-13-16(19)23-11(24-17(13)25)3-4-12-21-5-6-29-12/h5-6,8-10,14-15,26-27H,2,7H2,1H3,(H,20,28)(H2,19,23,24)/t9-,10+,14+,15-/m0/s1
InChIKeyWVGBLGLFIHCZCD-RZCHIYRCSA-N
MW413.46 g/mol
LogP-0.32
Rot. Bonds3

About (1S,2R,3S,4R)-4-[6-amino-2-[2-(1,3-thiazol-2-yl)ethynyl]purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide

(1S,2R,3S,4R)-4-[6-amino-2-[2-(1,3-thiazol-2-yl)ethynyl]purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide (PubChem CID 101146400) has the molecular formula C18H19N7O3S and a molecular weight of 413.46 g/mol. Its IUPAC name is (1S,2R,3S,4R)-4-[6-amino-2-[2-(1,3-thiazol-2-yl)ethynyl]purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4R)-4-[6-amino-2-[2-(1,3-thiazol-2-yl)ethynyl]purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide
PubChem CID101146400
Molecular FormulaC18H19N7O3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC Name(1S,2R,3S,4R)-4-[6-amino-2-[2-(1,3-thiazol-2-yl)ethynyl]purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide
SMILESCCNC(=O)[C@H]1C[C@@H](n2cnc3c(N)nc(C#Cc4nccs4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H19N7O3S/c1-2-20-18(28)9-7-10(15(27)14(9)26)25-8-22-13-16(19)23-11(24-17(13)25)3-4-12-21-5-6-29-12/h5-6,8-10,14-15,26-27H,2,7H2,1H3,(H,20,28)(H2,19,23,24)/t9-,10+,14+,15-/m0/s1
InChIKeyWVGBLGLFIHCZCD-RZCHIYRCSA-N
XLogP-0.32
TPSA152.07 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,2R,3S,4R)-4-[6-amino-2-[2-(1,3-thiazol-2-yl)ethynyl]purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide 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 (1S,2R,3S,4R)-4-[6-amino-2-[2-(1,3-thiazol-2-yl)ethynyl]purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide?
The IUPAC name of (1S,2R,3S,4R)-4-[6-amino-2-[2-(1,3-thiazol-2-yl)ethynyl]purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide (CID 101146400) is (1S,2R,3S,4R)-4-[6-amino-2-[2-(1,3-thiazol-2-yl)ethynyl]purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2R,3S,4R)-4-[6-amino-2-[2-(1,3-thiazol-2-yl)ethynyl]purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide?
The canonical SMILES for (1S,2R,3S,4R)-4-[6-amino-2-[2-(1,3-thiazol-2-yl)ethynyl]purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide is CCNC(=O)[C@H]1C[C@@H](n2cnc3c(N)nc(C#Cc4nccs4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3S,4R)-4-[6-amino-2-[2-(1,3-thiazol-2-yl)ethynyl]purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide?
The InChIKey is WVGBLGLFIHCZCD-RZCHIYRCSA-N. The full InChI is InChI=1S/C18H19N7O3S/c1-2-20-18(28)9-7-10(15(27)14(9)26)25-8-22-13-16(19)23-11(24-17(13)25)3-4-12-21-5-6-29-12/h5-6,8-10,14-15,26-27H,2,7H2,1H3,(H,20,28)(H2,19,23,24)/t9-,10+,14+,15-/m0/s1.
What are the key properties of (1S,2R,3S,4R)-4-[6-amino-2-[2-(1,3-thiazol-2-yl)ethynyl]purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide?
(1S,2R,3S,4R)-4-[6-amino-2-[2-(1,3-thiazol-2-yl)ethynyl]purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide has a molecular weight of 413.46 g/mol, XLogP of -0.32, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-4-[6-amino-2-[2-(1,3-thiazol-2-yl)ethynyl]purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide is sourced from PubChem (CID 101146400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).