[(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[[(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloropurin-2-amine

C33H56ClN5O13P2 — CID 159246563

About [(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[[(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloropurin-2-amine

[(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[[(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloropurin-2-amine (PubChem CID 159246563) has the molecular formula C33H56ClN5O13P2 and a molecular weight of 828.23 g/mol. Its IUPAC name is [(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[[(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloropurin-2-amine.

Molecular Properties

• Compound Name: [(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[[(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloropurin-2-amine
• PubChem CID: 159246563
• Molecular Formula: C33H56ClN5O13P2
• Molecular Weight: 828.23 g/mol
• Exact Mass: 827.30
• IUPAC Name: [(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[[(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloropurin-2-amine
• SMILES: CC(C)OP(=O)(OC(C)C)[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21.CC(C)OP(=O)(OC(C)C)[C@@H]1O[C@H](Cn2cnc3c(Cl)nc(N)nc32)[C@H]2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C19H29ClN5O6P.C14H27O7P/c1-9(2)30-32(26,31-10(3)4)17-14-13(28-19(5,6)29-14)11(27-17)7-25-8-22-12-15(20)23-18(21)24-16(12)25;1-8(2)20-22(16,21-9(3)4)13-12-11(10(7-15)17-13)18-14(5,6)19-12/h8-11,13-14,17H,7H2,1-6H3,(H2,21,23,24);8-13,15H,7H2,1-6H3/t11-,13-,14-,17+;10-,11-,12-,13+/m11/s1
• InChIKey: KUTHABRPIZJZLG-LMYRJBASSA-N
• XLogP: 5.62
• TPSA: 216.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.23
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[[(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloropurin-2-amine?

The IUPAC name of [(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[[(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloropurin-2-amine (CID 159246563) is [(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[[(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloropurin-2-amine.

What is the SMILES notation for [(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[[(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloropurin-2-amine?

The canonical SMILES for [(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[[(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloropurin-2-amine is CC(C)OP(=O)(OC(C)C)[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21.CC(C)OP(=O)(OC(C)C)[C@@H]1O[C@H](Cn2cnc3c(Cl)nc(N)nc32)[C@H]2OC(C)(C)O[C@H]21.

What is the InChIKey of [(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[[(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloropurin-2-amine?

The InChIKey is KUTHABRPIZJZLG-LMYRJBASSA-N. The full InChI is InChI=1S/C19H29ClN5O6P.C14H27O7P/c1-9(2)30-32(26,31-10(3)4)17-14-13(28-19(5,6)29-14)11(27-17)7-25-8-22-12-15(20)23-18(21)24-16(12)25;1-8(2)20-22(16,21-9(3)4)13-12-11(10(7-15)17-13)18-14(5,6)19-12/h8-11,13-14,17H,7H2,1-6H3,(H2,21,23,24);8-13,15H,7H2,1-6H3/t11-,13-,14-,17+;10-,11-,12-,13+/m11/s1.

What are the key properties of [(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[[(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloropurin-2-amine?

[(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[[(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloropurin-2-amine has a molecular weight of 828.23 g/mol, XLogP of 5.62, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;9-[[(3aR,4S,6R,6aR)-4-di(propan-2-yloxy)phosphoryl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloropurin-2-amine is sourced from PubChem (CID 159246563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).