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

C17H25ClN4O5S — CID 86714684

IUPAC2-[[(3aR,4S,6R,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid
SMILESCCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](OCC(=O)O)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C17H25ClN4O5S/c1-4-5-28-16-21-14(18)11(19)15(22-16)20-8-6-9(25-7-10(23)24)13-12(8)26-17(2,3)27-13/h8-9,12-13H,4-7,19H2,1-3H3,(H,23,24)(H,20,21,22)/t8-,9+,12+,13-/m1/s1
InChIKeyPTOXROBRANUEJX-FIDNZITISA-N
MW432.93 g/mol
LogP2.39
Rot. Bonds8

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

2-[[(3aR,4S,6R,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid (PubChem CID 86714684) has the molecular formula C17H25ClN4O5S and a molecular weight of 432.93 g/mol. Its IUPAC name is 2-[[(3aR,4S,6R,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(3aR,4S,6R,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid
PubChem CID86714684
Molecular FormulaC17H25ClN4O5S
Molecular Weight432.93 g/mol
Exact Mass432.12
IUPAC Name2-[[(3aR,4S,6R,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid
SMILESCCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](OCC(=O)O)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C17H25ClN4O5S/c1-4-5-28-16-21-14(18)11(19)15(22-16)20-8-6-9(25-7-10(23)24)13-12(8)26-17(2,3)27-13/h8-9,12-13H,4-7,19H2,1-3H3,(H,23,24)(H,20,21,22)/t8-,9+,12+,13-/m1/s1
InChIKeyPTOXROBRANUEJX-FIDNZITISA-N
XLogP2.39
TPSA128.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,4S,6R,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid?
The IUPAC name of 2-[[(3aR,4S,6R,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid (CID 86714684) is 2-[[(3aR,4S,6R,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(3aR,4S,6R,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(3aR,4S,6R,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid is CCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](OCC(=O)O)[C@H]3OC(C)(C)O[C@H]32)n1.
What is the InChIKey of 2-[[(3aR,4S,6R,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid?
The InChIKey is PTOXROBRANUEJX-FIDNZITISA-N. The full InChI is InChI=1S/C17H25ClN4O5S/c1-4-5-28-16-21-14(18)11(19)15(22-16)20-8-6-9(25-7-10(23)24)13-12(8)26-17(2,3)27-13/h8-9,12-13H,4-7,19H2,1-3H3,(H,23,24)(H,20,21,22)/t8-,9+,12+,13-/m1/s1.
What are the key properties of 2-[[(3aR,4S,6R,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid?
2-[[(3aR,4S,6R,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid has a molecular weight of 432.93 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,4S,6R,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid is sourced from PubChem (CID 86714684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).