[(3aR,4R,6R,6aR)-4-[6-(3-aminophenyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl ditert-butyl phosphate

C27H38N5O7P — CID 140822403

About [(3aR,4R,6R,6aR)-4-[6-(3-aminophenyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl ditert-butyl phosphate

[(3aR,4R,6R,6aR)-4-[6-(3-aminophenyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl ditert-butyl phosphate (PubChem CID 140822403) has the molecular formula C27H38N5O7P and a molecular weight of 575.60 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[6-(3-aminophenyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl ditert-butyl phosphate.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-[6-(3-aminophenyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl ditert-butyl phosphate
• PubChem CID: 140822403
• Molecular Formula: C27H38N5O7P
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.25
• IUPAC Name: [(3aR,4R,6R,6aR)-4-[6-(3-aminophenyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl ditert-butyl phosphate
• SMILES: CC(C)(C)OP(=O)(OC[C@H]1O[C@@H](n2cnc3c(-c4cccc(N)c4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)OC(C)(C)C
• InChI: InChI=1S/C27H38N5O7P/c1-25(2,3)38-40(33,39-26(4,5)6)34-13-18-21-22(37-27(7,8)36-21)24(35-18)32-15-31-20-19(29-14-30-23(20)32)16-10-9-11-17(28)12-16/h9-12,14-15,18,21-22,24H,13,28H2,1-8H3/t18-,21-,22-,24-/m1/s1
• InChIKey: VURMJFNUAPHLSY-QMBPOEKNSA-N
• XLogP: 5.25
• TPSA: 142.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[6-(3-aminophenyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl ditert-butyl phosphate?

The IUPAC name of [(3aR,4R,6R,6aR)-4-[6-(3-aminophenyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl ditert-butyl phosphate (CID 140822403) is [(3aR,4R,6R,6aR)-4-[6-(3-aminophenyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl ditert-butyl phosphate.

What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[6-(3-aminophenyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl ditert-butyl phosphate?

The canonical SMILES for [(3aR,4R,6R,6aR)-4-[6-(3-aminophenyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl ditert-butyl phosphate is CC(C)(C)OP(=O)(OC[C@H]1O[C@@H](n2cnc3c(-c4cccc(N)c4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)OC(C)(C)C.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-[6-(3-aminophenyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl ditert-butyl phosphate?

The InChIKey is VURMJFNUAPHLSY-QMBPOEKNSA-N. The full InChI is InChI=1S/C27H38N5O7P/c1-25(2,3)38-40(33,39-26(4,5)6)34-13-18-21-22(37-27(7,8)36-21)24(35-18)32-15-31-20-19(29-14-30-23(20)32)16-10-9-11-17(28)12-16/h9-12,14-15,18,21-22,24H,13,28H2,1-8H3/t18-,21-,22-,24-/m1/s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-[6-(3-aminophenyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl ditert-butyl phosphate?

[(3aR,4R,6R,6aR)-4-[6-(3-aminophenyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl ditert-butyl phosphate has a molecular weight of 575.60 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-[6-(3-aminophenyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl ditert-butyl phosphate is sourced from PubChem (CID 140822403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).