(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-ol

C15H21ClN4O5S — CID 22973224

IUPAC(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-ol
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(N[C@@H]2C[C@H](O)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C15H21ClN4O5S/c1-4-5-26-14-18-12(16)9(20(22)23)13(19-14)17-7-6-8(21)11-10(7)24-15(2,3)25-11/h7-8,10-11,21H,4-6H2,1-3H3,(H,17,18,19)/t7-,8+,10+,11-/m1/s1
InChIKeyVVJMRWIHZWNKGF-YKDSUIRESA-N
MW404.88 g/mol
LogP2.61
Rot. Bonds6

About (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-ol

(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-ol (PubChem CID 22973224) has the molecular formula C15H21ClN4O5S and a molecular weight of 404.88 g/mol. Its IUPAC name is (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-ol.

Molecular Properties

Compound Name(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-ol
PubChem CID22973224
Molecular FormulaC15H21ClN4O5S
Molecular Weight404.88 g/mol
Exact Mass404.09
IUPAC Name(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-ol
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(N[C@@H]2C[C@H](O)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C15H21ClN4O5S/c1-4-5-26-14-18-12(16)9(20(22)23)13(19-14)17-7-6-8(21)11-10(7)24-15(2,3)25-11/h7-8,10-11,21H,4-6H2,1-3H3,(H,17,18,19)/t7-,8+,10+,11-/m1/s1
InChIKeyVVJMRWIHZWNKGF-YKDSUIRESA-N
XLogP2.61
TPSA119.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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-ol?
The IUPAC name of (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-ol (CID 22973224) is (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-ol.
What is the SMILES notation for (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-ol?
The canonical SMILES for (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-ol is CCCSc1nc(Cl)c([N+](=O)[O-])c(N[C@@H]2C[C@H](O)[C@H]3OC(C)(C)O[C@H]32)n1.
What is the InChIKey of (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-ol?
The InChIKey is VVJMRWIHZWNKGF-YKDSUIRESA-N. The full InChI is InChI=1S/C15H21ClN4O5S/c1-4-5-26-14-18-12(16)9(20(22)23)13(19-14)17-7-6-8(21)11-10(7)24-15(2,3)25-11/h7-8,10-11,21H,4-6H2,1-3H3,(H,17,18,19)/t7-,8+,10+,11-/m1/s1.
What are the key properties of (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-ol?
(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-ol has a molecular weight of 404.88 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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-ol is sourced from PubChem (CID 22973224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).