1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione

C19H21Cl2N5O3 — CID 129268805

About 1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione

1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione (PubChem CID 129268805) has the molecular formula C19H21Cl2N5O3 and a molecular weight of 438.32 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
• PubChem CID: 129268805
• Molecular Formula: C19H21Cl2N5O3
• Molecular Weight: 438.32 g/mol
• Exact Mass: 437.10
• IUPAC Name: 1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
• SMILES: Cn1c(N[C@@H]2CCC[C@H]2O)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
• InChI: InChI=1S/C19H21Cl2N5O3/c1-24-15-16(23-18(24)22-13-4-3-5-14(13)27)25(2)19(29)26(17(15)28)9-10-6-7-11(20)12(21)8-10/h6-8,13-14,27H,3-5,9H2,1-2H3,(H,22,23)/t13-,14-/m1/s1
• InChIKey: DBXPJCSQRDLHHY-ZIAGYGMSSA-N
• XLogP: 2.11
• TPSA: 94.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.32
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione?

The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione (CID 129268805) is 1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione.

What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione?

The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione is Cn1c(N[C@@H]2CCC[C@H]2O)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C.

What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione?

The InChIKey is DBXPJCSQRDLHHY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H21Cl2N5O3/c1-24-15-16(23-18(24)22-13-4-3-5-14(13)27)25(2)19(29)26(17(15)28)9-10-6-7-11(20)12(21)8-10/h6-8,13-14,27H,3-5,9H2,1-2H3,(H,22,23)/t13-,14-/m1/s1.

What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione?

1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione has a molecular weight of 438.32 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129268805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).