(2R,3R,4S,5R)-2-[6-(2-cyclohexylethylamino)-2-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol

C24H37N11O3 — CID 22956055

About (2R,3R,4S,5R)-2-[6-(2-cyclohexylethylamino)-2-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(2-cyclohexylethylamino)-2-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol (PubChem CID 22956055) has the molecular formula C24H37N11O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(2-cyclohexylethylamino)-2-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-(2-cyclohexylethylamino)-2-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
• PubChem CID: 22956055
• Molecular Formula: C24H37N11O3
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.31
• IUPAC Name: (2R,3R,4S,5R)-2-[6-(2-cyclohexylethylamino)-2-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
• SMILES: CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCCC5CCCCC5)nc(N[C@H]5CCNC5)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C24H37N11O3/c1-2-35-32-21(31-33-35)19-17(36)18(37)23(38-19)34-13-27-16-20(26-11-8-14-6-4-3-5-7-14)29-24(30-22(16)34)28-15-9-10-25-12-15/h13-15,17-19,23,25,36-37H,2-12H2,1H3,(H2,26,28,29,30)/t15-,17-,18+,19-,23+/m0/s1
• InChIKey: VCJQQNLREIJQPC-NPPXNQFGSA-N
• XLogP: 0.98
• TPSA: 172.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(2-cyclohexylethylamino)-2-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[6-(2-cyclohexylethylamino)-2-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol (CID 22956055) is (2R,3R,4S,5R)-2-[6-(2-cyclohexylethylamino)-2-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(2-cyclohexylethylamino)-2-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-[6-(2-cyclohexylethylamino)-2-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCCC5CCCCC5)nc(N[C@H]5CCNC5)nc43)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of (2R,3R,4S,5R)-2-[6-(2-cyclohexylethylamino)-2-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

The InChIKey is VCJQQNLREIJQPC-NPPXNQFGSA-N. The full InChI is InChI=1S/C24H37N11O3/c1-2-35-32-21(31-33-35)19-17(36)18(37)23(38-19)34-13-27-16-20(26-11-8-14-6-4-3-5-7-14)29-24(30-22(16)34)28-15-9-10-25-12-15/h13-15,17-19,23,25,36-37H,2-12H2,1H3,(H2,26,28,29,30)/t15-,17-,18+,19-,23+/m0/s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-(2-cyclohexylethylamino)-2-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

(2R,3R,4S,5R)-2-[6-(2-cyclohexylethylamino)-2-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol has a molecular weight of 527.63 g/mol, XLogP of 0.98, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-(2-cyclohexylethylamino)-2-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 22956055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).