1-(1H-benzimidazol-2-ylmethyl)-8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione

C20H23N7O3 — CID 129249648

IUPAC1-(1H-benzimidazol-2-ylmethyl)-8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(N[C@H]2CC[C@@H](O)C2)nc2c1c(=O)n(Cc1nc3ccccc3[nH]1)c(=O)n2C
InChIInChI=1S/C20H23N7O3/c1-25-16-17(24-19(25)21-11-7-8-12(28)9-11)26(2)20(30)27(18(16)29)10-15-22-13-5-3-4-6-14(13)23-15/h3-6,11-12,28H,7-10H2,1-2H3,(H,21,24)(H,22,23)/t11-,12+/m0/s1
InChIKeyCNZCYMFJKIJDFE-NWDGAFQWSA-N
MW409.45 g/mol
LogP0.68
Rot. Bonds4

About 1-(1H-benzimidazol-2-ylmethyl)-8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione

1-(1H-benzimidazol-2-ylmethyl)-8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione (PubChem CID 129249648) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-ylmethyl)-8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-ylmethyl)-8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
PubChem CID129249648
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name1-(1H-benzimidazol-2-ylmethyl)-8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(N[C@H]2CC[C@@H](O)C2)nc2c1c(=O)n(Cc1nc3ccccc3[nH]1)c(=O)n2C
InChIInChI=1S/C20H23N7O3/c1-25-16-17(24-19(25)21-11-7-8-12(28)9-11)26(2)20(30)27(18(16)29)10-15-22-13-5-3-4-6-14(13)23-15/h3-6,11-12,28H,7-10H2,1-2H3,(H,21,24)(H,22,23)/t11-,12+/m0/s1
InChIKeyCNZCYMFJKIJDFE-NWDGAFQWSA-N
XLogP0.68
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-ylmethyl)-8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-(1H-benzimidazol-2-ylmethyl)-8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione (CID 129249648) is 1-(1H-benzimidazol-2-ylmethyl)-8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-(1H-benzimidazol-2-ylmethyl)-8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-(1H-benzimidazol-2-ylmethyl)-8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione is Cn1c(N[C@H]2CC[C@@H](O)C2)nc2c1c(=O)n(Cc1nc3ccccc3[nH]1)c(=O)n2C.
What is the InChIKey of 1-(1H-benzimidazol-2-ylmethyl)-8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione?
The InChIKey is CNZCYMFJKIJDFE-NWDGAFQWSA-N. The full InChI is InChI=1S/C20H23N7O3/c1-25-16-17(24-19(25)21-11-7-8-12(28)9-11)26(2)20(30)27(18(16)29)10-15-22-13-5-3-4-6-14(13)23-15/h3-6,11-12,28H,7-10H2,1-2H3,(H,21,24)(H,22,23)/t11-,12+/m0/s1.
What are the key properties of 1-(1H-benzimidazol-2-ylmethyl)-8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione?
1-(1H-benzimidazol-2-ylmethyl)-8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione has a molecular weight of 409.45 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-ylmethyl)-8-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129249648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).