(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

C28H27ClN6O6S — CID 146276775

About (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

(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 (PubChem CID 146276775) has the molecular formula C28H27ClN6O6S and a molecular weight of 611.08 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 146276775
• Molecular Formula: C28H27ClN6O6S
• Molecular Weight: 611.08 g/mol
• Exact Mass: 610.14
• IUPAC Name: (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
• SMILES: C#C[C@@]1(O)[C@@H](CO[C@@](Cc2ccccc2)(C(=O)O)c2cscn2)O[C@@H](n2cnc3c(NCC4CC4)nc(Cl)nc32)[C@@H]1O
• InChI: InChI=1S/C28H27ClN6O6S/c1-2-27(39)19(12-40-28(25(37)38,18-13-42-15-32-18)10-16-6-4-3-5-7-16)41-24(21(27)36)35-14-31-20-22(30-11-17-8-9-17)33-26(29)34-23(20)35/h1,3-7,13-15,17,19,21,24,36,39H,8-12H2,(H,37,38)(H,30,33,34)/t19-,21+,24-,27-,28-/m1/s1
• InChIKey: ODCAHPPEEUBNMP-DTSQTJFYSA-N
• XLogP: 2.62
• TPSA: 164.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.08
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C#C[C@@]1(O)[C@@H](CO[C@@](Cc2ccccc2)(C(=O)O)c2cscn2)O[C@@H](n2cnc3c(NCC4CC4)nc(Cl)nc32)[C@@H]1O.

What is the InChIKey of (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?

The InChIKey is ODCAHPPEEUBNMP-DTSQTJFYSA-N. The full InChI is InChI=1S/C28H27ClN6O6S/c1-2-27(39)19(12-40-28(25(37)38,18-13-42-15-32-18)10-16-6-4-3-5-7-16)41-24(21(27)36)35-14-31-20-22(30-11-17-8-9-17)33-26(29)34-23(20)35/h1,3-7,13-15,17,19,21,24,36,39H,8-12H2,(H,37,38)(H,30,33,34)/t19-,21+,24-,27-,28-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 611.08 g/mol, XLogP of 2.62, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 146276775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).