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

C16H23ClN4O4S — CID 15895762

IUPAC(3aS,4R,6S,6aR)-4-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid
SMILESCCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](C(=O)O)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C16H23ClN4O4S/c1-4-5-26-15-20-12(17)9(18)13(21-15)19-8-6-7(14(22)23)10-11(8)25-16(2,3)24-10/h7-8,10-11H,4-6,18H2,1-3H3,(H,22,23)(H,19,20,21)/t7-,8+,10+,11-/m0/s1
InChIKeyHUVZLFCLYPSJFN-URPMGSGRSA-N
MW402.90 g/mol
LogP2.62
Rot. Bonds6

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

(3aS,4R,6S,6aR)-4-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid (PubChem CID 15895762) has the molecular formula C16H23ClN4O4S and a molecular weight of 402.90 g/mol. Its IUPAC name is (3aS,4R,6S,6aR)-4-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,6S,6aR)-4-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid
PubChem CID15895762
Molecular FormulaC16H23ClN4O4S
Molecular Weight402.90 g/mol
Exact Mass402.11
IUPAC Name(3aS,4R,6S,6aR)-4-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid
SMILESCCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](C(=O)O)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C16H23ClN4O4S/c1-4-5-26-15-20-12(17)9(18)13(21-15)19-8-6-7(14(22)23)10-11(8)25-16(2,3)24-10/h7-8,10-11H,4-6,18H2,1-3H3,(H,22,23)(H,19,20,21)/t7-,8+,10+,11-/m0/s1
InChIKeyHUVZLFCLYPSJFN-URPMGSGRSA-N
XLogP2.62
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,6aR)-4-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid?
The IUPAC name of (3aS,4R,6S,6aR)-4-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid (CID 15895762) is (3aS,4R,6S,6aR)-4-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid.
What is the SMILES notation for (3aS,4R,6S,6aR)-4-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid?
The canonical SMILES for (3aS,4R,6S,6aR)-4-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid is CCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](C(=O)O)[C@H]3OC(C)(C)O[C@H]32)n1.
What is the InChIKey of (3aS,4R,6S,6aR)-4-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid?
The InChIKey is HUVZLFCLYPSJFN-URPMGSGRSA-N. The full InChI is InChI=1S/C16H23ClN4O4S/c1-4-5-26-15-20-12(17)9(18)13(21-15)19-8-6-7(14(22)23)10-11(8)25-16(2,3)24-10/h7-8,10-11H,4-6,18H2,1-3H3,(H,22,23)(H,19,20,21)/t7-,8+,10+,11-/m0/s1.
What are the key properties of (3aS,4R,6S,6aR)-4-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid?
(3aS,4R,6S,6aR)-4-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid has a molecular weight of 402.90 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,6aR)-4-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid is sourced from PubChem (CID 15895762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).