[(3aS,4R,6R,6aR)-4-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phosphonooxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-chloro-6-(2,2,2-trichloroacetyl)iminopurin-1-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl dihydrogen phosphate

C24H31Cl4N5O14P2 — CID 101029771

About [(3aS,4R,6R,6aR)-4-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phosphonooxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-chloro-6-(2,2,2-trichloroacetyl)iminopurin-1-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl dihydrogen phosphate

[(3aS,4R,6R,6aR)-4-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phosphonooxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-chloro-6-(2,2,2-trichloroacetyl)iminopurin-1-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl dihydrogen phosphate (PubChem CID 101029771) has the molecular formula C24H31Cl4N5O14P2 and a molecular weight of 817.29 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-4-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phosphonooxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-chloro-6-(2,2,2-trichloroacetyl)iminopurin-1-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(3aS,4R,6R,6aR)-4-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phosphonooxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-chloro-6-(2,2,2-trichloroacetyl)iminopurin-1-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
• PubChem CID: 101029771
• Molecular Formula: C24H31Cl4N5O14P2
• Molecular Weight: 817.29 g/mol
• Exact Mass: 815.01
• IUPAC Name: [(3aS,4R,6R,6aR)-4-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phosphonooxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-chloro-6-(2,2,2-trichloroacetyl)iminopurin-1-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
• SMILES: CC1(C)O[C@@H]2[C@@H](COP(=O)(O)O)C[C@@H](n3cnc4c(nc(Cl)n4[C@@H]4O[C@H](COP(=O)(O)O)[C@H]5OC(C)(C)O[C@H]54)/c3=N\C(=O)C(Cl)(Cl)Cl)[C@@H]2O1
• InChI: InChI=1S/C24H31Cl4N5O14P2/c1-22(2)44-13-9(6-41-48(35,36)37)5-10(14(13)45-22)32-8-29-17-12(18(32)31-20(34)24(26,27)28)30-21(25)33(17)19-16-15(46-23(3,4)47-16)11(43-19)7-42-49(38,39)40/h8-11,13-16,19H,5-7H2,1-4H3,(H2,35,36,37)(H2,38,39,40)/b31-18+/t9-,10-,11-,13-,14+,15-,16-,19-/m1/s1
• InChIKey: PMGMVOFSPFSTOF-LVAPOICXSA-N
• XLogP: 2.40
• TPSA: 244.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.29
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aR)-4-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phosphonooxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-chloro-6-(2,2,2-trichloroacetyl)iminopurin-1-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?

The IUPAC name of [(3aS,4R,6R,6aR)-4-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phosphonooxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-chloro-6-(2,2,2-trichloroacetyl)iminopurin-1-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl dihydrogen phosphate (CID 101029771) is [(3aS,4R,6R,6aR)-4-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phosphonooxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-chloro-6-(2,2,2-trichloroacetyl)iminopurin-1-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(3aS,4R,6R,6aR)-4-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phosphonooxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-chloro-6-(2,2,2-trichloroacetyl)iminopurin-1-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(3aS,4R,6R,6aR)-4-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phosphonooxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-chloro-6-(2,2,2-trichloroacetyl)iminopurin-1-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl dihydrogen phosphate is CC1(C)O[C@@H]2[C@@H](COP(=O)(O)O)C[C@@H](n3cnc4c(nc(Cl)n4[C@@H]4O[C@H](COP(=O)(O)O)[C@H]5OC(C)(C)O[C@H]54)/c3=N\C(=O)C(Cl)(Cl)Cl)[C@@H]2O1.

What is the InChIKey of [(3aS,4R,6R,6aR)-4-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phosphonooxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-chloro-6-(2,2,2-trichloroacetyl)iminopurin-1-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?

The InChIKey is PMGMVOFSPFSTOF-LVAPOICXSA-N. The full InChI is InChI=1S/C24H31Cl4N5O14P2/c1-22(2)44-13-9(6-41-48(35,36)37)5-10(14(13)45-22)32-8-29-17-12(18(32)31-20(34)24(26,27)28)30-21(25)33(17)19-16-15(46-23(3,4)47-16)11(43-19)7-42-49(38,39)40/h8-11,13-16,19H,5-7H2,1-4H3,(H2,35,36,37)(H2,38,39,40)/b31-18+/t9-,10-,11-,13-,14+,15-,16-,19-/m1/s1.

What are the key properties of [(3aS,4R,6R,6aR)-4-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phosphonooxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-chloro-6-(2,2,2-trichloroacetyl)iminopurin-1-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?

[(3aS,4R,6R,6aR)-4-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phosphonooxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-chloro-6-(2,2,2-trichloroacetyl)iminopurin-1-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl dihydrogen phosphate has a molecular weight of 817.29 g/mol, XLogP of 2.40, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6R,6aR)-4-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phosphonooxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-chloro-6-(2,2,2-trichloroacetyl)iminopurin-1-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 101029771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).