(2S)-2-[(2R,3R,4R)-4-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid

C21H25N9O7 — CID 135197424

About (2S)-2-[(2R,3R,4R)-4-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid

(2S)-2-[(2R,3R,4R)-4-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid (PubChem CID 135197424) has the molecular formula C21H25N9O7 and a molecular weight of 515.49 g/mol. Its IUPAC name is (2S)-2-[(2R,3R,4R)-4-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R,3R,4R)-4-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid
• PubChem CID: 135197424
• Molecular Formula: C21H25N9O7
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.19
• IUPAC Name: (2S)-2-[(2R,3R,4R)-4-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid
• SMILES: COc1nc(N)c2ncn([C@H](O)[C@H](O)[C@@H](CO[C@](Cc3ccccc3)(C(=O)O)c3nn[nH]n3)OC)c2n1
• InChI: InChI=1S/C21H25N9O7/c1-35-12(14(31)17(32)30-10-23-13-15(22)24-20(36-2)25-16(13)30)9-37-21(19(33)34,18-26-28-29-27-18)8-11-6-4-3-5-7-11/h3-7,10,12,14,17,31-32H,8-9H2,1-2H3,(H,33,34)(H2,22,24,25)(H,26,27,28,29)/t12-,14-,17-,21+/m1/s1
• InChIKey: CZTVYUSZQVJBAU-XKIYMFLDSA-N
• XLogP: -0.96
• TPSA: 229.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3R,4R)-4-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid?

The IUPAC name of (2S)-2-[(2R,3R,4R)-4-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid (CID 135197424) is (2S)-2-[(2R,3R,4R)-4-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[(2R,3R,4R)-4-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid?

The canonical SMILES for (2S)-2-[(2R,3R,4R)-4-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid is COc1nc(N)c2ncn([C@H](O)[C@H](O)[C@@H](CO[C@](Cc3ccccc3)(C(=O)O)c3nn[nH]n3)OC)c2n1.

What is the InChIKey of (2S)-2-[(2R,3R,4R)-4-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid?

The InChIKey is CZTVYUSZQVJBAU-XKIYMFLDSA-N. The full InChI is InChI=1S/C21H25N9O7/c1-35-12(14(31)17(32)30-10-23-13-15(22)24-20(36-2)25-16(13)30)9-37-21(19(33)34,18-26-28-29-27-18)8-11-6-4-3-5-7-11/h3-7,10,12,14,17,31-32H,8-9H2,1-2H3,(H,33,34)(H2,22,24,25)(H,26,27,28,29)/t12-,14-,17-,21+/m1/s1.

What are the key properties of (2S)-2-[(2R,3R,4R)-4-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid?

(2S)-2-[(2R,3R,4R)-4-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid has a molecular weight of 515.49 g/mol, XLogP of -0.96, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,3R,4R)-4-(6-amino-2-methoxypurin-9-yl)-3,4-dihydroxy-2-methoxybutoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid is sourced from PubChem (CID 135197424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).