2-[[(3aR,4S,6R,6aS)-6-[[6-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitropyrimidin-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 89254002

IUPAC2-[[(3aR,4S,6R,6aS)-6-[[6-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitropyrimidin-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])([2H])C([2H])([2H])C([2H])([2H])Sc1nc(Cl)c([N+](=O)[O-])c(N[C@@H]2C[C@H](OC([2H])([2H])C([2H])([2H])O)[C@H]3OC(C)(C)O[C@H]32)n1
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/i1D3,4D2,5D2,6D2,7D2
InChIKeyRUAIMTUBSFNCJN-KFZLFLPQSA-N
MW460.00 g/mol
LogP2.62
Rot. Bonds10

About 2-[[(3aR,4S,6R,6aS)-6-[[6-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitropyrimidin-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-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitropyrimidin-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 89254002) has the molecular formula C17H25ClN4O6S and a molecular weight of 460.00 g/mol. Its IUPAC name is 2-[[(3aR,4S,6R,6aS)-6-[[6-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitropyrimidin-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-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitropyrimidin-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 CID89254002
Molecular FormulaC17H25ClN4O6S
Molecular Weight460.00 g/mol
Exact Mass459.19
IUPAC Name2-[[(3aR,4S,6R,6aS)-6-[[6-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitropyrimidin-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])([2H])C([2H])([2H])C([2H])([2H])Sc1nc(Cl)c([N+](=O)[O-])c(N[C@@H]2C[C@H](OC([2H])([2H])C([2H])([2H])O)[C@H]3OC(C)(C)O[C@H]32)n1
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/i1D3,4D2,5D2,6D2,7D2
InChIKeyRUAIMTUBSFNCJN-KFZLFLPQSA-N
XLogP2.62
TPSA128.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
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'}

Analyze 2-[[(3aR,4S,6R,6aS)-6-[[6-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitropyrimidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,4S,6R,6aS)-6-[[6-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitropyrimidin-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-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitropyrimidin-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 89254002) is 2-[[(3aR,4S,6R,6aS)-6-[[6-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitropyrimidin-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-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitropyrimidin-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-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitropyrimidin-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])([2H])C([2H])([2H])C([2H])([2H])Sc1nc(Cl)c([N+](=O)[O-])c(N[C@@H]2C[C@H](OC([2H])([2H])C([2H])([2H])O)[C@H]3OC(C)(C)O[C@H]32)n1.
What is the InChIKey of 2-[[(3aR,4S,6R,6aS)-6-[[6-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitropyrimidin-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-KFZLFLPQSA-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/i1D3,4D2,5D2,6D2,7D2.
What are the key properties of 2-[[(3aR,4S,6R,6aS)-6-[[6-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitropyrimidin-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-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitropyrimidin-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 460.00 g/mol, XLogP of 2.62, 10 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-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitropyrimidin-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 89254002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).