(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxythiolane-2-carboxamide

C19H20ClIN6O3S — CID 11577804

IUPAC(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxythiolane-2-carboxamide
SMILESCCNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H20ClIN6O3S/c1-2-22-17(30)14-12(28)13(29)18(31-14)27-8-24-11-15(25-19(20)26-16(11)27)23-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,2,7H2,1H3,(H,22,30)(H,23,25,26)/t12-,13+,14-,18+/m0/s1
InChIKeyYVYTUCAAWMEQEO-MOROJQBDSA-N
MW574.83 g/mol
LogP2.17
Rot. Bonds6

About (2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxythiolane-2-carboxamide

(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxythiolane-2-carboxamide (PubChem CID 11577804) has the molecular formula C19H20ClIN6O3S and a molecular weight of 574.83 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxythiolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxythiolane-2-carboxamide
PubChem CID11577804
Molecular FormulaC19H20ClIN6O3S
Molecular Weight574.83 g/mol
Exact Mass574.01
IUPAC Name(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxythiolane-2-carboxamide
SMILESCCNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H20ClIN6O3S/c1-2-22-17(30)14-12(28)13(29)18(31-14)27-8-24-11-15(25-19(20)26-16(11)27)23-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,2,7H2,1H3,(H,22,30)(H,23,25,26)/t12-,13+,14-,18+/m0/s1
InChIKeyYVYTUCAAWMEQEO-MOROJQBDSA-N
XLogP2.17
TPSA125.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.83
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxythiolane-2-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 (2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxythiolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxythiolane-2-carboxamide (CID 11577804) is (2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxythiolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxythiolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxythiolane-2-carboxamide is CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxythiolane-2-carboxamide?
The InChIKey is YVYTUCAAWMEQEO-MOROJQBDSA-N. The full InChI is InChI=1S/C19H20ClIN6O3S/c1-2-22-17(30)14-12(28)13(29)18(31-14)27-8-24-11-15(25-19(20)26-16(11)27)23-7-9-4-3-5-10(21)6-9/h3-6,8,12-14,18,28-29H,2,7H2,1H3,(H,22,30)(H,23,25,26)/t12-,13+,14-,18+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxythiolane-2-carboxamide?
(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxythiolane-2-carboxamide has a molecular weight of 574.83 g/mol, XLogP of 2.17, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxythiolane-2-carboxamide is sourced from PubChem (CID 11577804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).