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

C15H22ClFN4O3S — CID 144529170

IUPAC(3aR,4R,5S,6S,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCCCSc1nc(Cl)c(N)c(N[C@@H]2[C@H](F)[C@H](O)[C@H]3OC(C)(C)O[C@@H]23)n1
InChIInChI=1S/C15H22ClFN4O3S/c1-4-5-25-14-20-12(16)7(18)13(21-14)19-8-6(17)9(22)11-10(8)23-15(2,3)24-11/h6,8-11,22H,4-5,18H2,1-3H3,(H,19,20,21)/t6-,8+,9-,10-,11+/m0/s1
InChIKeyZSZYHQHLHGRMMO-RPQMDJCFSA-N
MW392.88 g/mol
LogP2.23
Rot. Bonds5

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

(3aR,4R,5S,6S,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (PubChem CID 144529170) has the molecular formula C15H22ClFN4O3S and a molecular weight of 392.88 g/mol. Its IUPAC name is (3aR,4R,5S,6S,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aR,4R,5S,6S,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
PubChem CID144529170
Molecular FormulaC15H22ClFN4O3S
Molecular Weight392.88 g/mol
Exact Mass392.11
IUPAC Name(3aR,4R,5S,6S,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCCCSc1nc(Cl)c(N)c(N[C@@H]2[C@H](F)[C@H](O)[C@H]3OC(C)(C)O[C@@H]23)n1
InChIInChI=1S/C15H22ClFN4O3S/c1-4-5-25-14-20-12(16)7(18)13(21-14)19-8-6(17)9(22)11-10(8)23-15(2,3)24-11/h6,8-11,22H,4-5,18H2,1-3H3,(H,19,20,21)/t6-,8+,9-,10-,11+/m0/s1
InChIKeyZSZYHQHLHGRMMO-RPQMDJCFSA-N
XLogP2.23
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3aR,4R,5S,6S,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,6S,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aR,4R,5S,6S,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (CID 144529170) is (3aR,4R,5S,6S,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aR,4R,5S,6S,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aR,4R,5S,6S,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is CCCSc1nc(Cl)c(N)c(N[C@@H]2[C@H](F)[C@H](O)[C@H]3OC(C)(C)O[C@@H]23)n1.
What is the InChIKey of (3aR,4R,5S,6S,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is ZSZYHQHLHGRMMO-RPQMDJCFSA-N. The full InChI is InChI=1S/C15H22ClFN4O3S/c1-4-5-25-14-20-12(16)7(18)13(21-14)19-8-6(17)9(22)11-10(8)23-15(2,3)24-11/h6,8-11,22H,4-5,18H2,1-3H3,(H,19,20,21)/t6-,8+,9-,10-,11+/m0/s1.
What are the key properties of (3aR,4R,5S,6S,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
(3aR,4R,5S,6S,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 392.88 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,6S,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 144529170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).