7-[(3R,4R,6R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3,6-dihydroxy-3-methylazepan-4-yl]-1,3-dimethylpurine-2,6-dione

C24H28ClN7O5 — CID 110160554

IUPAC7-[(3R,4R,6R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3,6-dihydroxy-3-methylazepan-4-yl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2[C@@H]2C[C@@H](O)CN(C(=O)CCc3nc4ccc(Cl)cc4[nH]3)C[C@@]2(C)O)n(C)c1=O
InChIInChI=1S/C24H28ClN7O5/c1-24(37)11-31(19(34)7-6-18-27-15-5-4-13(25)8-16(15)28-18)10-14(33)9-17(24)32-12-26-21-20(32)22(35)30(3)23(36)29(21)2/h4-5,8,12,14,17,33,37H,6-7,9-11H2,1-3H3,(H,27,28)/t14-,17-,24-/m1/s1
InChIKeyZPZCDPYVSGTKAK-QZSNXIIRSA-N
MW529.99 g/mol
LogP0.48
Rot. Bonds4

About 7-[(3R,4R,6R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3,6-dihydroxy-3-methylazepan-4-yl]-1,3-dimethylpurine-2,6-dione

7-[(3R,4R,6R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3,6-dihydroxy-3-methylazepan-4-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 110160554) has the molecular formula C24H28ClN7O5 and a molecular weight of 529.99 g/mol. Its IUPAC name is 7-[(3R,4R,6R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3,6-dihydroxy-3-methylazepan-4-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3R,4R,6R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3,6-dihydroxy-3-methylazepan-4-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID110160554
Molecular FormulaC24H28ClN7O5
Molecular Weight529.99 g/mol
Exact Mass529.18
IUPAC Name7-[(3R,4R,6R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3,6-dihydroxy-3-methylazepan-4-yl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2[C@@H]2C[C@@H](O)CN(C(=O)CCc3nc4ccc(Cl)cc4[nH]3)C[C@@]2(C)O)n(C)c1=O
InChIInChI=1S/C24H28ClN7O5/c1-24(37)11-31(19(34)7-6-18-27-15-5-4-13(25)8-16(15)28-18)10-14(33)9-17(24)32-12-26-21-20(32)22(35)30(3)23(36)29(21)2/h4-5,8,12,14,17,33,37H,6-7,9-11H2,1-3H3,(H,27,28)/t14-,17-,24-/m1/s1
InChIKeyZPZCDPYVSGTKAK-QZSNXIIRSA-N
XLogP0.48
TPSA151.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.99
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-[(3R,4R,6R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3,6-dihydroxy-3-methylazepan-4-yl]-1,3-dimethylpurine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4R,6R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3,6-dihydroxy-3-methylazepan-4-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3R,4R,6R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3,6-dihydroxy-3-methylazepan-4-yl]-1,3-dimethylpurine-2,6-dione (CID 110160554) is 7-[(3R,4R,6R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3,6-dihydroxy-3-methylazepan-4-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3R,4R,6R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3,6-dihydroxy-3-methylazepan-4-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3R,4R,6R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3,6-dihydroxy-3-methylazepan-4-yl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2[C@@H]2C[C@@H](O)CN(C(=O)CCc3nc4ccc(Cl)cc4[nH]3)C[C@@]2(C)O)n(C)c1=O.
What is the InChIKey of 7-[(3R,4R,6R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3,6-dihydroxy-3-methylazepan-4-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZPZCDPYVSGTKAK-QZSNXIIRSA-N. The full InChI is InChI=1S/C24H28ClN7O5/c1-24(37)11-31(19(34)7-6-18-27-15-5-4-13(25)8-16(15)28-18)10-14(33)9-17(24)32-12-26-21-20(32)22(35)30(3)23(36)29(21)2/h4-5,8,12,14,17,33,37H,6-7,9-11H2,1-3H3,(H,27,28)/t14-,17-,24-/m1/s1.
What are the key properties of 7-[(3R,4R,6R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3,6-dihydroxy-3-methylazepan-4-yl]-1,3-dimethylpurine-2,6-dione?
7-[(3R,4R,6R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3,6-dihydroxy-3-methylazepan-4-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 529.99 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4R,6R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3,6-dihydroxy-3-methylazepan-4-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 110160554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).