(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(2-propan-2-yltetrazol-5-yl)oxolane-3,4-diol

C25H39N11O3 — CID 70097030

About (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(2-propan-2-yltetrazol-5-yl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(2-propan-2-yltetrazol-5-yl)oxolane-3,4-diol (PubChem CID 70097030) has the molecular formula C25H39N11O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(2-propan-2-yltetrazol-5-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(2-propan-2-yltetrazol-5-yl)oxolane-3,4-diol
• PubChem CID: 70097030
• Molecular Formula: C25H39N11O3
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.32
• IUPAC Name: (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(2-propan-2-yltetrazol-5-yl)oxolane-3,4-diol
• SMILES: CC(C)n1nnc([C@H]2O[C@@H](n3cnc4c(NC5CCCC5)nc(NCCN5CCCCC5)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C25H39N11O3/c1-15(2)36-32-22(31-33-36)20-18(37)19(38)24(39-20)35-14-27-17-21(28-16-8-4-5-9-16)29-25(30-23(17)35)26-10-13-34-11-6-3-7-12-34/h14-16,18-20,24,37-38H,3-13H2,1-2H3,(H2,26,28,29,30)/t18-,19+,20-,24+/m0/s1
• InChIKey: YKYBHOGWDBGWAB-CMCWBKRRSA-N
• XLogP: 1.64
• TPSA: 164.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(2-propan-2-yltetrazol-5-yl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(2-propan-2-yltetrazol-5-yl)oxolane-3,4-diol (CID 70097030) is (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(2-propan-2-yltetrazol-5-yl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(2-propan-2-yltetrazol-5-yl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(2-propan-2-yltetrazol-5-yl)oxolane-3,4-diol is CC(C)n1nnc([C@H]2O[C@@H](n3cnc4c(NC5CCCC5)nc(NCCN5CCCCC5)nc43)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(2-propan-2-yltetrazol-5-yl)oxolane-3,4-diol?

The InChIKey is YKYBHOGWDBGWAB-CMCWBKRRSA-N. The full InChI is InChI=1S/C25H39N11O3/c1-15(2)36-32-22(31-33-36)20-18(37)19(38)24(39-20)35-14-27-17-21(28-16-8-4-5-9-16)29-25(30-23(17)35)26-10-13-34-11-6-3-7-12-34/h14-16,18-20,24,37-38H,3-13H2,1-2H3,(H2,26,28,29,30)/t18-,19+,20-,24+/m0/s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(2-propan-2-yltetrazol-5-yl)oxolane-3,4-diol?

(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(2-propan-2-yltetrazol-5-yl)oxolane-3,4-diol has a molecular weight of 541.66 g/mol, XLogP of 1.64, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(2-propan-2-yltetrazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 70097030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).