[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphite

C16H22N5O8P — CID 135858847

About [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphite

[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphite (PubChem CID 135858847) has the molecular formula C16H22N5O8P and a molecular weight of 443.35 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphite.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphite
• PubChem CID: 135858847
• Molecular Formula: C16H22N5O8P
• Molecular Weight: 443.35 g/mol
• Exact Mass: 443.12
• IUPAC Name: [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphite
• SMILES: CCC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(O)O)[C@H]3OC(C)(C)O[C@H]32)c(=O)[nH]1
• InChI: InChI=1S/C16H22N5O8P/c1-4-8(22)18-15-19-12-9(13(23)20-15)17-6-21(12)14-11-10(28-16(2,3)29-11)7(27-14)5-26-30(24)25/h6-7,10-11,14,24-25H,4-5H2,1-3H3,(H2,18,19,20,22,23)/t7-,10-,11-,14-/m1/s1
• InChIKey: JRNKCIOVEMNMDZ-FRJWGUMJSA-N
• XLogP: 0.11
• TPSA: 170.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.35
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphite (CID 135858847) is [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphite.

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

The canonical SMILES for [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphite is CCC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(O)O)[C@H]3OC(C)(C)O[C@H]32)c(=O)[nH]1.

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

The InChIKey is JRNKCIOVEMNMDZ-FRJWGUMJSA-N. The full InChI is InChI=1S/C16H22N5O8P/c1-4-8(22)18-15-19-12-9(13(23)20-15)17-6-21(12)14-11-10(28-16(2,3)29-11)7(27-14)5-26-30(24)25/h6-7,10-11,14,24-25H,4-5H2,1-3H3,(H2,18,19,20,22,23)/t7-,10-,11-,14-/m1/s1.

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

[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphite has a molecular weight of 443.35 g/mol, XLogP of 0.11, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphite is sourced from PubChem (CID 135858847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).