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]ethyl acetate

C19H27ClN4O7S — CID 86296398

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]ethyl acetate
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(N[C@@H]2C[C@H](OCCOC(C)=O)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C19H27ClN4O7S/c1-5-8-32-18-22-16(20)13(24(26)27)17(23-18)21-11-9-12(29-7-6-28-10(2)25)15-14(11)30-19(3,4)31-15/h11-12,14-15H,5-9H2,1-4H3,(H,21,22,23)/t11-,12+,14+,15-/m1/s1
InChIKeyNOFCKIRGFQJWSB-PAPYEOQZSA-N
MW490.97 g/mol
LogP3.19
Rot. Bonds10

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]ethyl acetate

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]ethyl acetate (PubChem CID 86296398) has the molecular formula C19H27ClN4O7S and a molecular weight of 490.97 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]ethyl acetate.

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]ethyl acetate
PubChem CID86296398
Molecular FormulaC19H27ClN4O7S
Molecular Weight490.97 g/mol
Exact Mass490.13
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]ethyl acetate
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(N[C@@H]2C[C@H](OCCOC(C)=O)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C19H27ClN4O7S/c1-5-8-32-18-22-16(20)13(24(26)27)17(23-18)21-11-9-12(29-7-6-28-10(2)25)15-14(11)30-19(3,4)31-15/h11-12,14-15H,5-9H2,1-4H3,(H,21,22,23)/t11-,12+,14+,15-/m1/s1
InChIKeyNOFCKIRGFQJWSB-PAPYEOQZSA-N
XLogP3.19
TPSA134.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.97
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]ethyl acetate?
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]ethyl acetate (CID 86296398) 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]ethyl acetate.
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]ethyl acetate?
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]ethyl acetate is CCCSc1nc(Cl)c([N+](=O)[O-])c(N[C@@H]2C[C@H](OCCOC(C)=O)[C@H]3OC(C)(C)O[C@H]32)n1.
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]ethyl acetate?
The InChIKey is NOFCKIRGFQJWSB-PAPYEOQZSA-N. The full InChI is InChI=1S/C19H27ClN4O7S/c1-5-8-32-18-22-16(20)13(24(26)27)17(23-18)21-11-9-12(29-7-6-28-10(2)25)15-14(11)30-19(3,4)31-15/h11-12,14-15H,5-9H2,1-4H3,(H,21,22,23)/t11-,12+,14+,15-/m1/s1.
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]ethyl acetate?
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]ethyl acetate has a molecular weight of 490.97 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 11 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]ethyl acetate is sourced from PubChem (CID 86296398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).