9-[(3S,4S)-1-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione

C22H24ClN7O4 — CID 110160513

IUPAC9-[(3S,4S)-1-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2ncn([C@H]3CN(C(=O)CCc4nc5cc(Cl)ccc5n4C)C[C@@H]3O)c2n(C)c1=O
InChIInChI=1S/C22H24ClN7O4/c1-26-14-5-4-12(23)8-13(14)25-17(26)6-7-18(32)29-9-15(16(31)10-29)30-11-24-19-20(30)27(2)22(34)28(3)21(19)33/h4-5,8,11,15-16,31H,6-7,9-10H2,1-3H3/t15-,16-/m0/s1
InChIKeyDBNCSCVVODMRKH-HOTGVXAUSA-N
MW485.93 g/mol
LogP0.35
Rot. Bonds4

About 9-[(3S,4S)-1-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione

9-[(3S,4S)-1-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 110160513) has the molecular formula C22H24ClN7O4 and a molecular weight of 485.93 g/mol. Its IUPAC name is 9-[(3S,4S)-1-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name9-[(3S,4S)-1-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID110160513
Molecular FormulaC22H24ClN7O4
Molecular Weight485.93 g/mol
Exact Mass485.16
IUPAC Name9-[(3S,4S)-1-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2ncn([C@H]3CN(C(=O)CCc4nc5cc(Cl)ccc5n4C)C[C@@H]3O)c2n(C)c1=O
InChIInChI=1S/C22H24ClN7O4/c1-26-14-5-4-12(23)8-13(14)25-17(26)6-7-18(32)29-9-15(16(31)10-29)30-11-24-19-20(30)27(2)22(34)28(3)21(19)33/h4-5,8,11,15-16,31H,6-7,9-10H2,1-3H3/t15-,16-/m0/s1
InChIKeyDBNCSCVVODMRKH-HOTGVXAUSA-N
XLogP0.35
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.93
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-[(3S,4S)-1-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 9-[(3S,4S)-1-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione (CID 110160513) is 9-[(3S,4S)-1-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 9-[(3S,4S)-1-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 9-[(3S,4S)-1-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2ncn([C@H]3CN(C(=O)CCc4nc5cc(Cl)ccc5n4C)C[C@@H]3O)c2n(C)c1=O.
What is the InChIKey of 9-[(3S,4S)-1-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is DBNCSCVVODMRKH-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H24ClN7O4/c1-26-14-5-4-12(23)8-13(14)25-17(26)6-7-18(32)29-9-15(16(31)10-29)30-11-24-19-20(30)27(2)22(34)28(3)21(19)33/h4-5,8,11,15-16,31H,6-7,9-10H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 9-[(3S,4S)-1-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione?
9-[(3S,4S)-1-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 485.93 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3S,4S)-1-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 110160513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).