1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-one

C25H29ClN8O3 — CID 110162959

About 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-one

1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-one (PubChem CID 110162959) has the molecular formula C25H29ClN8O3 and a molecular weight of 525.01 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-one
• PubChem CID: 110162959
• Molecular Formula: C25H29ClN8O3
• Molecular Weight: 525.01 g/mol
• Exact Mass: 524.21
• IUPAC Name: 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-one
• SMILES: C[C@@]1(O)CC2(CCN(C(=O)CCc3nc4ccc(Cl)cc4[nH]3)CC2)OC[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C25H29ClN8O3/c1-24(36)12-25(37-11-18(24)34-14-30-21-22(27)28-13-29-23(21)34)6-8-33(9-7-25)20(35)5-4-19-31-16-3-2-15(26)10-17(16)32-19/h2-3,10,13-14,18,36H,4-9,11-12H2,1H3,(H,31,32)(H2,27,28,29)/t18-,24-/m1/s1
• InChIKey: ZKUWDKQIUXAEIO-HOYKHHGWSA-N
• XLogP: 2.64
• TPSA: 148.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.01
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-one?

The IUPAC name of 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-one (CID 110162959) is 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-one.

What is the SMILES notation for 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-one?

The canonical SMILES for 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-one is C[C@@]1(O)CC2(CCN(C(=O)CCc3nc4ccc(Cl)cc4[nH]3)CC2)OC[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-one?

The InChIKey is ZKUWDKQIUXAEIO-HOYKHHGWSA-N. The full InChI is InChI=1S/C25H29ClN8O3/c1-24(36)12-25(37-11-18(24)34-14-30-21-22(27)28-13-29-23(21)34)6-8-33(9-7-25)20(35)5-4-19-31-16-3-2-15(26)10-17(16)32-19/h2-3,10,13-14,18,36H,4-9,11-12H2,1H3,(H,31,32)(H2,27,28,29)/t18-,24-/m1/s1.

What are the key properties of 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-one?

1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-one has a molecular weight of 525.01 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-one is sourced from PubChem (CID 110162959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).