9-[(3S,4S)-4-hydroxy-1-[4-(1-methylbenzimidazol-2-yl)butanoyl]pyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione

C23H27N7O4 — CID 110160514

IUPAC9-[(3S,4S)-4-hydroxy-1-[4-(1-methylbenzimidazol-2-yl)butanoyl]pyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2ncn([C@H]3CN(C(=O)CCCc4nc5ccccc5n4C)C[C@@H]3O)c2n(C)c1=O
InChIInChI=1S/C23H27N7O4/c1-26-15-8-5-4-7-14(15)25-18(26)9-6-10-19(32)29-11-16(17(31)12-29)30-13-24-20-21(30)27(2)23(34)28(3)22(20)33/h4-5,7-8,13,16-17,31H,6,9-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyCBMODDAJNMLPRT-IRXDYDNUSA-N
MW465.51 g/mol
LogP0.09
Rot. Bonds5

About 9-[(3S,4S)-4-hydroxy-1-[4-(1-methylbenzimidazol-2-yl)butanoyl]pyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione

9-[(3S,4S)-4-hydroxy-1-[4-(1-methylbenzimidazol-2-yl)butanoyl]pyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 110160514) has the molecular formula C23H27N7O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is 9-[(3S,4S)-4-hydroxy-1-[4-(1-methylbenzimidazol-2-yl)butanoyl]pyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name9-[(3S,4S)-4-hydroxy-1-[4-(1-methylbenzimidazol-2-yl)butanoyl]pyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID110160514
Molecular FormulaC23H27N7O4
Molecular Weight465.51 g/mol
Exact Mass465.21
IUPAC Name9-[(3S,4S)-4-hydroxy-1-[4-(1-methylbenzimidazol-2-yl)butanoyl]pyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2ncn([C@H]3CN(C(=O)CCCc4nc5ccccc5n4C)C[C@@H]3O)c2n(C)c1=O
InChIInChI=1S/C23H27N7O4/c1-26-15-8-5-4-7-14(15)25-18(26)9-6-10-19(32)29-11-16(17(31)12-29)30-13-24-20-21(30)27(2)23(34)28(3)22(20)33/h4-5,7-8,13,16-17,31H,6,9-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyCBMODDAJNMLPRT-IRXDYDNUSA-N
XLogP0.09
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-[(3S,4S)-4-hydroxy-1-[4-(1-methylbenzimidazol-2-yl)butanoyl]pyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 9-[(3S,4S)-4-hydroxy-1-[4-(1-methylbenzimidazol-2-yl)butanoyl]pyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione (CID 110160514) is 9-[(3S,4S)-4-hydroxy-1-[4-(1-methylbenzimidazol-2-yl)butanoyl]pyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 9-[(3S,4S)-4-hydroxy-1-[4-(1-methylbenzimidazol-2-yl)butanoyl]pyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 9-[(3S,4S)-4-hydroxy-1-[4-(1-methylbenzimidazol-2-yl)butanoyl]pyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2ncn([C@H]3CN(C(=O)CCCc4nc5ccccc5n4C)C[C@@H]3O)c2n(C)c1=O.
What is the InChIKey of 9-[(3S,4S)-4-hydroxy-1-[4-(1-methylbenzimidazol-2-yl)butanoyl]pyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is CBMODDAJNMLPRT-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H27N7O4/c1-26-15-8-5-4-7-14(15)25-18(26)9-6-10-19(32)29-11-16(17(31)12-29)30-13-24-20-21(30)27(2)23(34)28(3)22(20)33/h4-5,7-8,13,16-17,31H,6,9-12H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of 9-[(3S,4S)-4-hydroxy-1-[4-(1-methylbenzimidazol-2-yl)butanoyl]pyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione?
9-[(3S,4S)-4-hydroxy-1-[4-(1-methylbenzimidazol-2-yl)butanoyl]pyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 465.51 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3S,4S)-4-hydroxy-1-[4-(1-methylbenzimidazol-2-yl)butanoyl]pyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 110160514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).