2-[[(3aR,4S,6R,6aS)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol

C17H25ClN4O6S — CID 89254190

IUPAC2-[[(3aR,4S,6R,6aS)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol
SMILES[2H]C([2H])(O)C([2H])([2H])O[C@H]1C[C@@H](Nc2nc(SCCC)nc(Cl)c2[N+](=O)[O-])[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H25ClN4O6S/c1-4-7-29-16-20-14(18)11(22(24)25)15(21-16)19-9-8-10(26-6-5-23)13-12(9)27-17(2,3)28-13/h9-10,12-13,23H,4-8H2,1-3H3,(H,19,20,21)/t9-,10+,12+,13-/m1/s1/i5D2,6D2
InChIKeyRUAIMTUBSFNCJN-RBARTRGYSA-N
MW452.95 g/mol
LogP2.62
Rot. Bonds9

About 2-[[(3aR,4S,6R,6aS)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol

2-[[(3aR,4S,6R,6aS)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol (PubChem CID 89254190) has the molecular formula C17H25ClN4O6S and a molecular weight of 452.95 g/mol. Its IUPAC name is 2-[[(3aR,4S,6R,6aS)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol.

Molecular Properties

Compound Name2-[[(3aR,4S,6R,6aS)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol
PubChem CID89254190
Molecular FormulaC17H25ClN4O6S
Molecular Weight452.95 g/mol
Exact Mass452.14
IUPAC Name2-[[(3aR,4S,6R,6aS)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol
SMILES[2H]C([2H])(O)C([2H])([2H])O[C@H]1C[C@@H](Nc2nc(SCCC)nc(Cl)c2[N+](=O)[O-])[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H25ClN4O6S/c1-4-7-29-16-20-14(18)11(22(24)25)15(21-16)19-9-8-10(26-6-5-23)13-12(9)27-17(2,3)28-13/h9-10,12-13,23H,4-8H2,1-3H3,(H,19,20,21)/t9-,10+,12+,13-/m1/s1/i5D2,6D2
InChIKeyRUAIMTUBSFNCJN-RBARTRGYSA-N
XLogP2.62
TPSA128.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,4S,6R,6aS)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol?
The IUPAC name of 2-[[(3aR,4S,6R,6aS)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol (CID 89254190) is 2-[[(3aR,4S,6R,6aS)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol.
What is the SMILES notation for 2-[[(3aR,4S,6R,6aS)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol?
The canonical SMILES for 2-[[(3aR,4S,6R,6aS)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol is [2H]C([2H])(O)C([2H])([2H])O[C@H]1C[C@@H](Nc2nc(SCCC)nc(Cl)c2[N+](=O)[O-])[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 2-[[(3aR,4S,6R,6aS)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol?
The InChIKey is RUAIMTUBSFNCJN-RBARTRGYSA-N. The full InChI is InChI=1S/C17H25ClN4O6S/c1-4-7-29-16-20-14(18)11(22(24)25)15(21-16)19-9-8-10(26-6-5-23)13-12(9)27-17(2,3)28-13/h9-10,12-13,23H,4-8H2,1-3H3,(H,19,20,21)/t9-,10+,12+,13-/m1/s1/i5D2,6D2.
What are the key properties of 2-[[(3aR,4S,6R,6aS)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol?
2-[[(3aR,4S,6R,6aS)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol has a molecular weight of 452.95 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,4S,6R,6aS)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-1,1,2,2-tetradeuterioethanol is sourced from PubChem (CID 89254190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).