[(3aR,4S,6R,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,5-dinitrobenzoate

C20H18N6O10 — CID 135590419

About [(3aR,4S,6R,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,5-dinitrobenzoate

[(3aR,4S,6R,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,5-dinitrobenzoate (PubChem CID 135590419) has the molecular formula C20H18N6O10 and a molecular weight of 502.40 g/mol. Its IUPAC name is [(3aR,4S,6R,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,5-dinitrobenzoate.

Molecular Properties

• Compound Name: [(3aR,4S,6R,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,5-dinitrobenzoate
• PubChem CID: 135590419
• Molecular Formula: C20H18N6O10
• Molecular Weight: 502.40 g/mol
• Exact Mass: 502.11
• IUPAC Name: [(3aR,4S,6R,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,5-dinitrobenzoate
• SMILES: CC1(C)O[C@@H]2[C@@H](O1)[C@@H](n1cnc3c(=O)[nH]cnc31)O[C@@H]2COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
• InChI: InChI=1S/C20H18N6O10/c1-20(2)35-14-12(6-33-19(28)9-3-10(25(29)30)5-11(4-9)26(31)32)34-18(15(14)36-20)24-8-23-13-16(24)21-7-22-17(13)27/h3-5,7-8,12,14-15,18H,6H2,1-2H3,(H,21,22,27)/t12-,14+,15-,18+/m1/s1
• InChIKey: KJWHSGWFGVPAEQ-PXMRGAAZSA-N
• XLogP: 1.21
• TPSA: 203.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.40
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,5-dinitrobenzoate?

The IUPAC name of [(3aR,4S,6R,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,5-dinitrobenzoate (CID 135590419) is [(3aR,4S,6R,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,5-dinitrobenzoate.

What is the SMILES notation for [(3aR,4S,6R,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,5-dinitrobenzoate?

The canonical SMILES for [(3aR,4S,6R,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,5-dinitrobenzoate is CC1(C)O[C@@H]2[C@@H](O1)[C@@H](n1cnc3c(=O)[nH]cnc31)O[C@@H]2COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.

What is the InChIKey of [(3aR,4S,6R,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,5-dinitrobenzoate?

The InChIKey is KJWHSGWFGVPAEQ-PXMRGAAZSA-N. The full InChI is InChI=1S/C20H18N6O10/c1-20(2)35-14-12(6-33-19(28)9-3-10(25(29)30)5-11(4-9)26(31)32)34-18(15(14)36-20)24-8-23-13-16(24)21-7-22-17(13)27/h3-5,7-8,12,14-15,18H,6H2,1-2H3,(H,21,22,27)/t12-,14+,15-,18+/m1/s1.

What are the key properties of [(3aR,4S,6R,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,5-dinitrobenzoate?

[(3aR,4S,6R,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,5-dinitrobenzoate has a molecular weight of 502.40 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,6R,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,5-dinitrobenzoate is sourced from PubChem (CID 135590419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).