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

C15H21ClN4O6S — CID 89411643

IUPAC(3aR,4S,5R,6R)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(N[C@H]2C3OC(C)(C)O[C@@H]3[C@@H](O)[C@@H]2O)n1
InChIInChI=1S/C15H21ClN4O6S/c1-4-5-27-14-18-12(16)7(20(23)24)13(19-14)17-6-8(21)9(22)11-10(6)25-15(2,3)26-11/h6,8-11,21-22H,4-5H2,1-3H3,(H,17,18,19)/t6-,8-,9+,10?,11-/m1/s1
InChIKeyOVBBONDLXLSRBH-BFVOOZHCSA-N
MW420.88 g/mol
LogP1.58
Rot. Bonds6

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

(3aR,4S,5R,6R)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol (PubChem CID 89411643) has the molecular formula C15H21ClN4O6S and a molecular weight of 420.88 g/mol. Its IUPAC name is (3aR,4S,5R,6R)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol.

Molecular Properties

Compound Name(3aR,4S,5R,6R)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol
PubChem CID89411643
Molecular FormulaC15H21ClN4O6S
Molecular Weight420.88 g/mol
Exact Mass420.09
IUPAC Name(3aR,4S,5R,6R)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(N[C@H]2C3OC(C)(C)O[C@@H]3[C@@H](O)[C@@H]2O)n1
InChIInChI=1S/C15H21ClN4O6S/c1-4-5-27-14-18-12(16)7(20(23)24)13(19-14)17-6-8(21)9(22)11-10(6)25-15(2,3)26-11/h6,8-11,21-22H,4-5H2,1-3H3,(H,17,18,19)/t6-,8-,9+,10?,11-/m1/s1
InChIKeyOVBBONDLXLSRBH-BFVOOZHCSA-N
XLogP1.58
TPSA139.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 51.58
H-Bond Donors ≤ 53
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 (3aR,4S,5R,6R)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,6R)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol?
The IUPAC name of (3aR,4S,5R,6R)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol (CID 89411643) is (3aR,4S,5R,6R)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol.
What is the SMILES notation for (3aR,4S,5R,6R)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol?
The canonical SMILES for (3aR,4S,5R,6R)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol is CCCSc1nc(Cl)c([N+](=O)[O-])c(N[C@H]2C3OC(C)(C)O[C@@H]3[C@@H](O)[C@@H]2O)n1.
What is the InChIKey of (3aR,4S,5R,6R)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol?
The InChIKey is OVBBONDLXLSRBH-BFVOOZHCSA-N. The full InChI is InChI=1S/C15H21ClN4O6S/c1-4-5-27-14-18-12(16)7(20(23)24)13(19-14)17-6-8(21)9(22)11-10(6)25-15(2,3)26-11/h6,8-11,21-22H,4-5H2,1-3H3,(H,17,18,19)/t6-,8-,9+,10?,11-/m1/s1.
What are the key properties of (3aR,4S,5R,6R)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol?
(3aR,4S,5R,6R)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol has a molecular weight of 420.88 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6R)-6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol is sourced from PubChem (CID 89411643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).