(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-[4-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-2-(1,3-thiazol-4-yl)propanoic acid

C30H29ClN6O8S — CID 155415311

About (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-[4-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-2-(1,3-thiazol-4-yl)propanoic acid

(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-[4-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-2-(1,3-thiazol-4-yl)propanoic acid (PubChem CID 155415311) has the molecular formula C30H29ClN6O8S and a molecular weight of 669.12 g/mol. Its IUPAC name is (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-[4-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-2-(1,3-thiazol-4-yl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-[4-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-2-(1,3-thiazol-4-yl)propanoic acid
• PubChem CID: 155415311
• Molecular Formula: C30H29ClN6O8S
• Molecular Weight: 669.12 g/mol
• Exact Mass: 668.15
• IUPAC Name: (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-[4-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-2-(1,3-thiazol-4-yl)propanoic acid
• SMILES: COc1cccc(CO)c1-c1ccc(C[C@](OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](O)[C@@H]2O)(C(=O)O)c2cscn2)cc1
• InChI: InChI=1S/C30H29ClN6O8S/c1-43-18-4-2-3-17(10-38)21(18)16-7-5-15(6-8-16)9-30(28(41)42,20-12-46-14-34-20)44-11-19-23(39)24(40)27(45-19)37-13-33-22-25(32)35-29(31)36-26(22)37/h2-8,12-14,19,23-24,27,38-40H,9-11H2,1H3,(H,41,42)(H2,32,35,36)/t19-,23-,24-,27-,30-/m1/s1
• InChIKey: XMYBATSZKIJONB-PXJASJETSA-N
• XLogP: 2.54
• TPSA: 208.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.12
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-[4-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-2-(1,3-thiazol-4-yl)propanoic acid?

The IUPAC name of (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-[4-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-2-(1,3-thiazol-4-yl)propanoic acid (CID 155415311) is (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-[4-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-2-(1,3-thiazol-4-yl)propanoic acid.

What is the SMILES notation for (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-[4-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-2-(1,3-thiazol-4-yl)propanoic acid?

The canonical SMILES for (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-[4-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-2-(1,3-thiazol-4-yl)propanoic acid is COc1cccc(CO)c1-c1ccc(C[C@](OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](O)[C@@H]2O)(C(=O)O)c2cscn2)cc1.

What is the InChIKey of (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-[4-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-2-(1,3-thiazol-4-yl)propanoic acid?

The InChIKey is XMYBATSZKIJONB-PXJASJETSA-N. The full InChI is InChI=1S/C30H29ClN6O8S/c1-43-18-4-2-3-17(10-38)21(18)16-7-5-15(6-8-16)9-30(28(41)42,20-12-46-14-34-20)44-11-19-23(39)24(40)27(45-19)37-13-33-22-25(32)35-29(31)36-26(22)37/h2-8,12-14,19,23-24,27,38-40H,9-11H2,1H3,(H,41,42)(H2,32,35,36)/t19-,23-,24-,27-,30-/m1/s1.

What are the key properties of (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-[4-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-2-(1,3-thiazol-4-yl)propanoic acid?

(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-[4-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-2-(1,3-thiazol-4-yl)propanoic acid has a molecular weight of 669.12 g/mol, XLogP of 2.54, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-[4-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-2-(1,3-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 155415311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).