(2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[(2E)-2-(3-methylbutylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide

C19H30N8O4 — CID 58085629

About (2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[(2E)-2-(3-methylbutylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[(2E)-2-(3-methylbutylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 58085629) has the molecular formula C19H30N8O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is (2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[(2E)-2-(3-methylbutylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[(2E)-2-(3-methylbutylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 58085629
• Molecular Formula: C19H30N8O4
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.24
• IUPAC Name: (2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[(2E)-2-(3-methylbutylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(N/N=C/CC(C)C)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C19H30N8O4/c1-5-20-15-11-16(25-19(24-15)26-23-8-7-10(3)4)27(9-22-11)18-13(29)12(28)14(31-18)17(30)21-6-2/h8-10,12-14,18,28-29H,5-7H2,1-4H3,(H,21,30)(H2,20,24,25,26)/b23-8+/t12-,13+,14-,18+/m0/s1
• InChIKey: UGETWLDBAAXJFQ-VINOMOMBSA-N
• XLogP: 0.46
• TPSA: 158.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[(2E)-2-(3-methylbutylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[(2E)-2-(3-methylbutylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (CID 58085629) is (2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[(2E)-2-(3-methylbutylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[(2E)-2-(3-methylbutylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[(2E)-2-(3-methylbutylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(N/N=C/CC(C)C)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[(2E)-2-(3-methylbutylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is UGETWLDBAAXJFQ-VINOMOMBSA-N. The full InChI is InChI=1S/C19H30N8O4/c1-5-20-15-11-16(25-19(24-15)26-23-8-7-10(3)4)27(9-22-11)18-13(29)12(28)14(31-18)17(30)21-6-2/h8-10,12-14,18,28-29H,5-7H2,1-4H3,(H,21,30)(H2,20,24,25,26)/b23-8+/t12-,13+,14-,18+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[(2E)-2-(3-methylbutylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?

(2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[(2E)-2-(3-methylbutylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 0.46, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[(2E)-2-(3-methylbutylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 58085629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).