(2S)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoic acid

C25H23ClN6O6S — CID 146276822

IUPAC(2S)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoic acid
SMILESC#C[C@@]1(O)[C@@H](CO[C@](Cc2ccccc2)(C(=O)O)c2cscn2)O[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C25H23ClN6O6S/c1-3-24(36)16(38-21(18(24)33)32-12-28-17-19(27-2)30-23(26)31-20(17)32)10-37-25(22(34)35,15-11-39-13-29-15)9-14-7-5-4-6-8-14/h1,4-8,11-13,16,18,21,33,36H,9-10H2,2H3,(H,34,35)(H,27,30,31)/t16-,18+,21-,24-,25+/m1/s1
InChIKeyCWHHNCFCIIRHGZ-AHUTVFDBSA-N
MW571.02 g/mol
LogP1.84
Rot. Bonds9

About (2S)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoic acid

(2S)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoic acid (PubChem CID 146276822) has the molecular formula C25H23ClN6O6S and a molecular weight of 571.02 g/mol. Its IUPAC name is (2S)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoic acid
PubChem CID146276822
Molecular FormulaC25H23ClN6O6S
Molecular Weight571.02 g/mol
Exact Mass570.11
IUPAC Name(2S)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoic acid
SMILESC#C[C@@]1(O)[C@@H](CO[C@](Cc2ccccc2)(C(=O)O)c2cscn2)O[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C25H23ClN6O6S/c1-3-24(36)16(38-21(18(24)33)32-12-28-17-19(27-2)30-23(26)31-20(17)32)10-37-25(22(34)35,15-11-39-13-29-15)9-14-7-5-4-6-8-14/h1,4-8,11-13,16,18,21,33,36H,9-10H2,2H3,(H,34,35)(H,27,30,31)/t16-,18+,21-,24-,25+/m1/s1
InChIKeyCWHHNCFCIIRHGZ-AHUTVFDBSA-N
XLogP1.84
TPSA164.74 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.02
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopropylmethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoic acid
CID 146276775
2-benzyl-2-[[(2R,3S,4R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid
CID 146282665
2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-3H-pyridin-3-yl)phenyl]methyl]propanedioic acid
CID 162533506
(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid
CID 146276576
(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid
CID 146276648
2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]acetic acid
CID 162533501
2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]propanedioic acid
CID 146276776
2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(diethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid
CID 146276852
2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxopropanoic acid
CID 146276582
2-[4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid
CID 146276851
2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopentanoic acid
CID 158535522
2-benzyl-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid
CID 146276819

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoic acid (CID 146276822) is (2S)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoic acid is C#C[C@@]1(O)[C@@H](CO[C@](Cc2ccccc2)(C(=O)O)c2cscn2)O[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H]1O.
What is the InChIKey of (2S)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoic acid?
The InChIKey is CWHHNCFCIIRHGZ-AHUTVFDBSA-N. The full InChI is InChI=1S/C25H23ClN6O6S/c1-3-24(36)16(38-21(18(24)33)32-12-28-17-19(27-2)30-23(26)31-20(17)32)10-37-25(22(34)35,15-11-39-13-29-15)9-14-7-5-4-6-8-14/h1,4-8,11-13,16,18,21,33,36H,9-10H2,2H3,(H,34,35)(H,27,30,31)/t16-,18+,21-,24-,25+/m1/s1.
What are the key properties of (2S)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoic acid?
(2S)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoic acid has a molecular weight of 571.02 g/mol, XLogP of 1.84, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 146276822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).