3,4,5-trihydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]purin-9-yl]oxolan-3-yl]cyclohexene-1-carboxamide

C24H33N7O8 — CID 10973629

About 3,4,5-trihydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]purin-9-yl]oxolan-3-yl]cyclohexene-1-carboxamide

3,4,5-trihydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]purin-9-yl]oxolan-3-yl]cyclohexene-1-carboxamide (PubChem CID 10973629) has the molecular formula C24H33N7O8 and a molecular weight of 547.57 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]purin-9-yl]oxolan-3-yl]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 3,4,5-trihydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]purin-9-yl]oxolan-3-yl]cyclohexene-1-carboxamide
• PubChem CID: 10973629
• Molecular Formula: C24H33N7O8
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.24
• IUPAC Name: 3,4,5-trihydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]purin-9-yl]oxolan-3-yl]cyclohexene-1-carboxamide
• SMILES: O=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCCCN3CCCC3=O)ncnc21)C1=CC(O)C(O)C(O)C1
• InChI: InChI=1S/C24H33N7O8/c32-9-15-20(37)17(29-23(38)12-7-13(33)19(36)14(34)8-12)24(39-15)31-11-28-18-21(26-10-27-22(18)31)25-4-2-6-30-5-1-3-16(30)35/h7,10-11,13-15,17,19-20,24,32-34,36-37H,1-6,8-9H2,(H,29,38)(H,25,26,27)/t13?,14?,15-,17-,19?,20-,24-/m1/s1
• InChIKey: YTMZWELGKFKUBN-NSSSYMORSA-N
• XLogP: -2.60
• TPSA: 215.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]purin-9-yl]oxolan-3-yl]cyclohexene-1-carboxamide?

The IUPAC name of 3,4,5-trihydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]purin-9-yl]oxolan-3-yl]cyclohexene-1-carboxamide (CID 10973629) is 3,4,5-trihydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]purin-9-yl]oxolan-3-yl]cyclohexene-1-carboxamide.

What is the SMILES notation for 3,4,5-trihydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]purin-9-yl]oxolan-3-yl]cyclohexene-1-carboxamide?

The canonical SMILES for 3,4,5-trihydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]purin-9-yl]oxolan-3-yl]cyclohexene-1-carboxamide is O=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCCCN3CCCC3=O)ncnc21)C1=CC(O)C(O)C(O)C1.

What is the InChIKey of 3,4,5-trihydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]purin-9-yl]oxolan-3-yl]cyclohexene-1-carboxamide?

The InChIKey is YTMZWELGKFKUBN-NSSSYMORSA-N. The full InChI is InChI=1S/C24H33N7O8/c32-9-15-20(37)17(29-23(38)12-7-13(33)19(36)14(34)8-12)24(39-15)31-11-28-18-21(26-10-27-22(18)31)25-4-2-6-30-5-1-3-16(30)35/h7,10-11,13-15,17,19-20,24,32-34,36-37H,1-6,8-9H2,(H,29,38)(H,25,26,27)/t13?,14?,15-,17-,19?,20-,24-/m1/s1.

What are the key properties of 3,4,5-trihydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]purin-9-yl]oxolan-3-yl]cyclohexene-1-carboxamide?

3,4,5-trihydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]purin-9-yl]oxolan-3-yl]cyclohexene-1-carboxamide has a molecular weight of 547.57 g/mol, XLogP of -2.60, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trihydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]purin-9-yl]oxolan-3-yl]cyclohexene-1-carboxamide is sourced from PubChem (CID 10973629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).