[(2R,3R,4R,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-hydrazinylpyridine-3-carboxylate

C19H22N8O7 — CID 136645113

About [(2R,3R,4R,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-hydrazinylpyridine-3-carboxylate

[(2R,3R,4R,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-hydrazinylpyridine-3-carboxylate (PubChem CID 136645113) has the molecular formula C19H22N8O7 and a molecular weight of 474.43 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-hydrazinylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-hydrazinylpyridine-3-carboxylate
• PubChem CID: 136645113
• Molecular Formula: C19H22N8O7
• Molecular Weight: 474.43 g/mol
• Exact Mass: 474.16
• IUPAC Name: [(2R,3R,4R,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-hydrazinylpyridine-3-carboxylate
• SMILES: C=CCn1c(=O)n([C@@H]2O[C@H](COC(=O)c3ccc(NN)nc3)[C@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C19H22N8O7/c1-2-5-26-11-14(23-18(20)24-15(11)30)27(19(26)32)16-13(29)12(28)9(34-16)7-33-17(31)8-3-4-10(25-21)22-6-8/h2-4,6,9,12-13,16,28-29H,1,5,7,21H2,(H,22,25)(H3,20,23,24,30)/t9-,12+,13-,16-/m1/s1
• InChIKey: RVAPEOZEKZSBGA-LYNPINBMSA-N
• XLogP: -2.19
• TPSA: 225.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	474.43
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-hydrazinylpyridine-3-carboxylate?

The IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-hydrazinylpyridine-3-carboxylate (CID 136645113) is [(2R,3R,4R,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-hydrazinylpyridine-3-carboxylate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-hydrazinylpyridine-3-carboxylate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-hydrazinylpyridine-3-carboxylate is C=CCn1c(=O)n([C@@H]2O[C@H](COC(=O)c3ccc(NN)nc3)[C@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.

What is the InChIKey of [(2R,3R,4R,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-hydrazinylpyridine-3-carboxylate?

The InChIKey is RVAPEOZEKZSBGA-LYNPINBMSA-N. The full InChI is InChI=1S/C19H22N8O7/c1-2-5-26-11-14(23-18(20)24-15(11)30)27(19(26)32)16-13(29)12(28)9(34-16)7-33-17(31)8-3-4-10(25-21)22-6-8/h2-4,6,9,12-13,16,28-29H,1,5,7,21H2,(H,22,25)(H3,20,23,24,30)/t9-,12+,13-,16-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-hydrazinylpyridine-3-carboxylate?

[(2R,3R,4R,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-hydrazinylpyridine-3-carboxylate has a molecular weight of 474.43 g/mol, XLogP of -2.19, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-hydrazinylpyridine-3-carboxylate is sourced from PubChem (CID 136645113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).