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

C18H25ClN4O6S — CID 118144669

IUPAC2-[[(3aR,4S,6aS)-6-[(6-chloro-5-formamido-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(NC=O)c(NC2C[C@H](OCC(=O)O)[C@H]3OC(C)(C)O[C@@H]23)n1
InChIInChI=1S/C18H25ClN4O6S/c1-4-5-30-17-22-15(19)12(20-8-24)16(23-17)21-9-6-10(27-7-11(25)26)14-13(9)28-18(2,3)29-14/h8-10,13-14H,4-7H2,1-3H3,(H,20,24)(H,25,26)(H,21,22,23)/t9?,10-,13-,14+/m0/s1
InChIKeyNQBSZRUBNRUFSH-ULLNTPICSA-N
MW460.94 g/mol
LogP2.37
Rot. Bonds10

About 2-[[(3aR,4S,6aS)-6-[(6-chloro-5-formamido-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,6aS)-6-[(6-chloro-5-formamido-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 118144669) has the molecular formula C18H25ClN4O6S and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-[[(3aR,4S,6aS)-6-[(6-chloro-5-formamido-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,6aS)-6-[(6-chloro-5-formamido-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 CID118144669
Molecular FormulaC18H25ClN4O6S
Molecular Weight460.94 g/mol
Exact Mass460.12
IUPAC Name2-[[(3aR,4S,6aS)-6-[(6-chloro-5-formamido-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(NC=O)c(NC2C[C@H](OCC(=O)O)[C@H]3OC(C)(C)O[C@@H]23)n1
InChIInChI=1S/C18H25ClN4O6S/c1-4-5-30-17-22-15(19)12(20-8-24)16(23-17)21-9-6-10(27-7-11(25)26)14-13(9)28-18(2,3)29-14/h8-10,13-14H,4-7H2,1-3H3,(H,20,24)(H,25,26)(H,21,22,23)/t9?,10-,13-,14+/m0/s1
InChIKeyNQBSZRUBNRUFSH-ULLNTPICSA-N
XLogP2.37
TPSA131.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[[(3aR,4S,6aS)-6-[(6-chloro-5-formamido-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

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 2-[[(3aR,4S,6aS)-6-[(6-chloro-5-formamido-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,6aS)-6-[(6-chloro-5-formamido-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 118144669) is 2-[[(3aR,4S,6aS)-6-[(6-chloro-5-formamido-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,6aS)-6-[(6-chloro-5-formamido-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,6aS)-6-[(6-chloro-5-formamido-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(NC=O)c(NC2C[C@H](OCC(=O)O)[C@H]3OC(C)(C)O[C@@H]23)n1.
What is the InChIKey of 2-[[(3aR,4S,6aS)-6-[(6-chloro-5-formamido-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 NQBSZRUBNRUFSH-ULLNTPICSA-N. The full InChI is InChI=1S/C18H25ClN4O6S/c1-4-5-30-17-22-15(19)12(20-8-24)16(23-17)21-9-6-10(27-7-11(25)26)14-13(9)28-18(2,3)29-14/h8-10,13-14H,4-7H2,1-3H3,(H,20,24)(H,25,26)(H,21,22,23)/t9?,10-,13-,14+/m0/s1.
What are the key properties of 2-[[(3aR,4S,6aS)-6-[(6-chloro-5-formamido-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,6aS)-6-[(6-chloro-5-formamido-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 460.94 g/mol, XLogP of 2.37, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,4S,6aS)-6-[(6-chloro-5-formamido-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 118144669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).