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

C20H24N8O6 — CID 136933062

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

[(1R,2R,3S,4R)-4-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl 6-hydrazinylpyridine-3-carboxylate (PubChem CID 136933062) has the molecular formula C20H24N8O6 and a molecular weight of 472.46 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl 6-hydrazinylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R,3S,4R)-4-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl 6-hydrazinylpyridine-3-carboxylate
• PubChem CID: 136933062
• Molecular Formula: C20H24N8O6
• Molecular Weight: 472.46 g/mol
• Exact Mass: 472.18
• IUPAC Name: [(1R,2R,3S,4R)-4-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl 6-hydrazinylpyridine-3-carboxylate
• SMILES: C=CCn1c(=O)n([C@@H]2C[C@H](COC(=O)c3ccc(NN)nc3)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C20H24N8O6/c1-2-5-27-13-16(24-19(21)25-17(13)31)28(20(27)33)11-6-10(14(29)15(11)30)8-34-18(32)9-3-4-12(26-22)23-7-9/h2-4,7,10-11,14-15,29-30H,1,5-6,8,22H2,(H,23,26)(H3,21,24,25,31)/t10-,11-,14-,15+/m1/s1
• InChIKey: MQEQTHDQWCLCLM-FKGLVLAHSA-N
• XLogP: -1.53
• TPSA: 216.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	472.46
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of [(1R,2R,3S,4R)-4-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl 6-hydrazinylpyridine-3-carboxylate (CID 136933062) is [(1R,2R,3S,4R)-4-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl 6-hydrazinylpyridine-3-carboxylate.

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

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

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

The InChIKey is MQEQTHDQWCLCLM-FKGLVLAHSA-N. The full InChI is InChI=1S/C20H24N8O6/c1-2-5-27-13-16(24-19(21)25-17(13)31)28(20(27)33)11-6-10(14(29)15(11)30)8-34-18(32)9-3-4-12(26-22)23-7-9/h2-4,7,10-11,14-15,29-30H,1,5-6,8,22H2,(H,23,26)(H3,21,24,25,31)/t10-,11-,14-,15+/m1/s1.

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

[(1R,2R,3S,4R)-4-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl 6-hydrazinylpyridine-3-carboxylate has a molecular weight of 472.46 g/mol, XLogP of -1.53, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,4R)-4-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl 6-hydrazinylpyridine-3-carboxylate is sourced from PubChem (CID 136933062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).