(2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid

C23H24ClN7O6 — CID 23523351

About (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid

(2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid (PubChem CID 23523351) has the molecular formula C23H24ClN7O6 and a molecular weight of 529.94 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
• PubChem CID: 23523351
• Molecular Formula: C23H24ClN7O6
• Molecular Weight: 529.94 g/mol
• Exact Mass: 529.15
• IUPAC Name: (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
• SMILES: Cc1noc(C)c1COc1ccc(Cl)cc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](N)[C@H]1O
• InChI: InChI=1S/C23H24ClN7O6/c1-10-14(11(2)37-30-10)7-35-15-4-3-13(24)5-12(15)6-26-20-17-21(28-8-27-20)31(9-29-17)22-18(32)16(25)19(36-22)23(33)34/h3-5,8-9,16,18-19,22,32H,6-7,25H2,1-2H3,(H,33,34)(H,26,27,28)/t16-,18+,19-,22+/m0/s1
• InChIKey: ZSXLTHGBZMVJIP-YNFBMLRVSA-N
• XLogP: 1.95
• TPSA: 183.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.94
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid (CID 23523351) is (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid is Cc1noc(C)c1COc1ccc(Cl)cc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](N)[C@H]1O.

What is the InChIKey of (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?

The InChIKey is ZSXLTHGBZMVJIP-YNFBMLRVSA-N. The full InChI is InChI=1S/C23H24ClN7O6/c1-10-14(11(2)37-30-10)7-35-15-4-3-13(24)5-12(15)6-26-20-17-21(28-8-27-20)31(9-29-17)22-18(32)16(25)19(36-22)23(33)34/h3-5,8-9,16,18-19,22,32H,6-7,25H2,1-2H3,(H,33,34)(H,26,27,28)/t16-,18+,19-,22+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?

(2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid has a molecular weight of 529.94 g/mol, XLogP of 1.95, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid is sourced from PubChem (CID 23523351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).