(3,4-dichlorophenyl) 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate

C26H29Cl2N7O6 — CID 70373041

About (3,4-dichlorophenyl) 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate

(3,4-dichlorophenyl) 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 70373041) has the molecular formula C26H29Cl2N7O6 and a molecular weight of 606.47 g/mol. Its IUPAC name is (3,4-dichlorophenyl) 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (3,4-dichlorophenyl) 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 70373041
• Molecular Formula: C26H29Cl2N7O6
• Molecular Weight: 606.47 g/mol
• Exact Mass: 605.16
• IUPAC Name: (3,4-dichlorophenyl) 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate
• SMILES: Nc1nc(CC2CCN(C(=O)Oc3ccc(Cl)c(Cl)c3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)C(O)C1O
• InChI: InChI=1S/C26H29Cl2N7O6/c27-15-4-3-14(10-16(15)28)40-26(39)34-7-5-12(6-8-34)9-17-32-22(29)18-23(33-17)35(11-30-18)25-20(37)19(36)21(41-25)24(38)31-13-1-2-13/h3-4,10-13,19-21,25,36-37H,1-2,5-9H2,(H,31,38)(H2,29,32,33)/t19?,20?,21-,25+/m0/s1
• InChIKey: QRCOPTOXUBUQNG-DOTFVUQSSA-N
• XLogP: 2.07
• TPSA: 177.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.47
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl) 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of (3,4-dichlorophenyl) 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate (CID 70373041) is (3,4-dichlorophenyl) 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for (3,4-dichlorophenyl) 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for (3,4-dichlorophenyl) 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate is Nc1nc(CC2CCN(C(=O)Oc3ccc(Cl)c(Cl)c3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)C(O)C1O.

What is the InChIKey of (3,4-dichlorophenyl) 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate?

The InChIKey is QRCOPTOXUBUQNG-DOTFVUQSSA-N. The full InChI is InChI=1S/C26H29Cl2N7O6/c27-15-4-3-14(10-16(15)28)40-26(39)34-7-5-12(6-8-34)9-17-32-22(29)18-23(33-17)35(11-30-18)25-20(37)19(36)21(41-25)24(38)31-13-1-2-13/h3-4,10-13,19-21,25,36-37H,1-2,5-9H2,(H,31,38)(H2,29,32,33)/t19?,20?,21-,25+/m0/s1.

What are the key properties of (3,4-dichlorophenyl) 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate?

(3,4-dichlorophenyl) 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 606.47 g/mol, XLogP of 2.07, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-dichlorophenyl) 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 70373041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).