(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;9-[(3aR,4R,6S)-2,2-dimethyl-6-(phosphorosomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,6-dichloropurine;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol

C33H43Cl2N4O11P3 — CID 167621113

IUPAC(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;9-[(3aR,4R,6S)-2,2-dimethyl-6-(phosphorosomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,6-dichloropurine;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol
SMILESCC1(C)OC2[C@@H](CP=O)C[C@@H](n3cnc4c(Cl)nc(Cl)nc43)[C@H]2O1.CC1(C)O[C@@H]2[C@H](O1)C(CP=O)=C[C@@H]2O.CC1(C)O[C@H]2[C@@H](O)[C@H]3C[C@@]3(CP=O)[C@H]2O1
InChIInChI=1S/C14H15Cl2N4O3P.C10H15O4P.C9H13O4P/c1-14(2)22-9-6(4-24-21)3-7(10(9)23-14)20-5-17-8-11(15)18-13(16)19-12(8)20;1-9(2)13-7-6(11)5-3-10(5,4-15-12)8(7)14-9;1-9(2)12-7-5(4-14-11)3-6(10)8(7)13-9/h5-7,9-10H,3-4H2,1-2H3;5-8,11H,3-4H2,1-2H3;3,6-8,10H,4H2,1-2H3/t6-,7-,9?,10-;5-,6+,7+,8+,10+;6-,7+,8-/m110/s1
InChIKeyMLHHNOUOCIYNSY-IUHMEDGESA-N
MW835.55 g/mol
LogP5.78
Rot. Bonds7

About (3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;9-[(3aR,4R,6S)-2,2-dimethyl-6-(phosphorosomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,6-dichloropurine;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol

(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;9-[(3aR,4R,6S)-2,2-dimethyl-6-(phosphorosomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,6-dichloropurine;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol (PubChem CID 167621113) has the molecular formula C33H43Cl2N4O11P3 and a molecular weight of 835.55 g/mol. Its IUPAC name is (3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;9-[(3aR,4R,6S)-2,2-dimethyl-6-(phosphorosomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,6-dichloropurine;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol.

Molecular Properties

Compound Name(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;9-[(3aR,4R,6S)-2,2-dimethyl-6-(phosphorosomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,6-dichloropurine;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol
PubChem CID167621113
Molecular FormulaC33H43Cl2N4O11P3
Molecular Weight835.55 g/mol
Exact Mass834.15
IUPAC Name(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;9-[(3aR,4R,6S)-2,2-dimethyl-6-(phosphorosomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,6-dichloropurine;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol
SMILESCC1(C)OC2[C@@H](CP=O)C[C@@H](n3cnc4c(Cl)nc(Cl)nc43)[C@H]2O1.CC1(C)O[C@@H]2[C@H](O1)C(CP=O)=C[C@@H]2O.CC1(C)O[C@H]2[C@@H](O)[C@H]3C[C@@]3(CP=O)[C@H]2O1
InChIInChI=1S/C14H15Cl2N4O3P.C10H15O4P.C9H13O4P/c1-14(2)22-9-6(4-24-21)3-7(10(9)23-14)20-5-17-8-11(15)18-13(16)19-12(8)20;1-9(2)13-7-6(11)5-3-10(5,4-15-12)8(7)14-9;1-9(2)12-7-5(4-14-11)3-6(10)8(7)13-9/h5-7,9-10H,3-4H2,1-2H3;5-8,11H,3-4H2,1-2H3;3,6-8,10H,4H2,1-2H3/t6-,7-,9?,10-;5-,6+,7+,8+,10+;6-,7+,8-/m110/s1
InChIKeyMLHHNOUOCIYNSY-IUHMEDGESA-N
XLogP5.78
TPSA190.65 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.55
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;9-[(3aR,4R,6S)-2,2-dimethyl-6-(phosphorosomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,6-dichloropurine;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;9-[(3aR,4R,6S)-2,2-dimethyl-6-(phosphorosomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,6-dichloropurine;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol?
The IUPAC name of (3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;9-[(3aR,4R,6S)-2,2-dimethyl-6-(phosphorosomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,6-dichloropurine;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol (CID 167621113) is (3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;9-[(3aR,4R,6S)-2,2-dimethyl-6-(phosphorosomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,6-dichloropurine;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol.
What is the SMILES notation for (3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;9-[(3aR,4R,6S)-2,2-dimethyl-6-(phosphorosomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,6-dichloropurine;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol?
The canonical SMILES for (3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;9-[(3aR,4R,6S)-2,2-dimethyl-6-(phosphorosomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,6-dichloropurine;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol is CC1(C)OC2[C@@H](CP=O)C[C@@H](n3cnc4c(Cl)nc(Cl)nc43)[C@H]2O1.CC1(C)O[C@@H]2[C@H](O1)C(CP=O)=C[C@@H]2O.CC1(C)O[C@H]2[C@@H](O)[C@H]3C[C@@]3(CP=O)[C@H]2O1.
What is the InChIKey of (3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;9-[(3aR,4R,6S)-2,2-dimethyl-6-(phosphorosomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,6-dichloropurine;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol?
The InChIKey is MLHHNOUOCIYNSY-IUHMEDGESA-N. The full InChI is InChI=1S/C14H15Cl2N4O3P.C10H15O4P.C9H13O4P/c1-14(2)22-9-6(4-24-21)3-7(10(9)23-14)20-5-17-8-11(15)18-13(16)19-12(8)20;1-9(2)13-7-6(11)5-3-10(5,4-15-12)8(7)14-9;1-9(2)12-7-5(4-14-11)3-6(10)8(7)13-9/h5-7,9-10H,3-4H2,1-2H3;5-8,11H,3-4H2,1-2H3;3,6-8,10H,4H2,1-2H3/t6-,7-,9?,10-;5-,6+,7+,8+,10+;6-,7+,8-/m110/s1.
What are the key properties of (3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;9-[(3aR,4R,6S)-2,2-dimethyl-6-(phosphorosomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,6-dichloropurine;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol?
(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;9-[(3aR,4R,6S)-2,2-dimethyl-6-(phosphorosomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,6-dichloropurine;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol has a molecular weight of 835.55 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;9-[(3aR,4R,6S)-2,2-dimethyl-6-(phosphorosomethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,6-dichloropurine;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol is sourced from PubChem (CID 167621113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).