(2S,3R,5R)-5-[6-amino-2-[2-[(2R,3S)-2,3-dihydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C24H32N6O6 — CID 58860490

About (2S,3R,5R)-5-[6-amino-2-[2-[(2R,3S)-2,3-dihydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3R,5R)-5-[6-amino-2-[2-[(2R,3S)-2,3-dihydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 58860490) has the molecular formula C24H32N6O6 and a molecular weight of 500.56 g/mol. Its IUPAC name is (2S,3R,5R)-5-[6-amino-2-[2-[(2R,3S)-2,3-dihydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R,5R)-5-[6-amino-2-[2-[(2R,3S)-2,3-dihydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 58860490
• Molecular Formula: C24H32N6O6
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.24
• IUPAC Name: (2S,3R,5R)-5-[6-amino-2-[2-[(2R,3S)-2,3-dihydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@@]4(O)CC5CC(C5(C)C)[C@@]4(C)O)nc32)C(O)[C@H]1O
• InChI: InChI=1S/C24H32N6O6/c1-5-26-20(33)17-15(31)16(32)21(36-17)30-10-27-14-18(25)28-13(29-19(14)30)6-7-24(35)9-11-8-12(22(11,2)3)23(24,4)34/h10-12,15-17,21,31-32,34-35H,5,8-9H2,1-4H3,(H,26,33)(H2,25,28,29)/t11?,12?,15-,16?,17+,21-,23-,24-/m1/s1
• InChIKey: HYBLEXMXENXJBE-ISCGPJSLSA-N
• XLogP: -0.94
• TPSA: 188.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-5-[6-amino-2-[2-[(2R,3S)-2,3-dihydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of (2S,3R,5R)-5-[6-amino-2-[2-[(2R,3S)-2,3-dihydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 58860490) is (2S,3R,5R)-5-[6-amino-2-[2-[(2R,3S)-2,3-dihydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2S,3R,5R)-5-[6-amino-2-[2-[(2R,3S)-2,3-dihydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for (2S,3R,5R)-5-[6-amino-2-[2-[(2R,3S)-2,3-dihydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@@]4(O)CC5CC(C5(C)C)[C@@]4(C)O)nc32)C(O)[C@H]1O.

What is the InChIKey of (2S,3R,5R)-5-[6-amino-2-[2-[(2R,3S)-2,3-dihydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is HYBLEXMXENXJBE-ISCGPJSLSA-N. The full InChI is InChI=1S/C24H32N6O6/c1-5-26-20(33)17-15(31)16(32)21(36-17)30-10-27-14-18(25)28-13(29-19(14)30)6-7-24(35)9-11-8-12(22(11,2)3)23(24,4)34/h10-12,15-17,21,31-32,34-35H,5,8-9H2,1-4H3,(H,26,33)(H2,25,28,29)/t11?,12?,15-,16?,17+,21-,23-,24-/m1/s1.

What are the key properties of (2S,3R,5R)-5-[6-amino-2-[2-[(2R,3S)-2,3-dihydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

(2S,3R,5R)-5-[6-amino-2-[2-[(2R,3S)-2,3-dihydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 500.56 g/mol, XLogP of -0.94, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5R)-5-[6-amino-2-[2-[(2R,3S)-2,3-dihydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 58860490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).