cis-(3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

C14H23ClN4O4S — CID 90269338

IUPACcis-(3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
SMILESCCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](OCCO)C(O)C2O)n1
InChIInChI=1S/C14H23ClN4O4S/c1-2-5-24-14-18-12(15)9(16)13(19-14)17-7-6-8(23-4-3-20)11(22)10(7)21/h7-8,10-11,20-22H,2-6,16H2,1H3,(H,17,18,19)/t7-,8+,10?,11?/m1/s1
InChIKeyFWGBZSJJCDADJP-NOFHBMEESA-N
MW378.88 g/mol
LogP0.50
Rot. Bonds8

About cis-(3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

cis-(3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol (PubChem CID 90269338) has the molecular formula C14H23ClN4O4S and a molecular weight of 378.88 g/mol. Its IUPAC name is cis-(3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol.

Molecular Properties

Compound Namecis-(3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
PubChem CID90269338
Molecular FormulaC14H23ClN4O4S
Molecular Weight378.88 g/mol
Exact Mass378.11
IUPAC Namecis-(3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
SMILESCCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](OCCO)C(O)C2O)n1
InChIInChI=1S/C14H23ClN4O4S/c1-2-5-24-14-18-12(15)9(16)13(19-14)17-7-6-8(23-4-3-20)11(22)10(7)21/h7-8,10-11,20-22H,2-6,16H2,1H3,(H,17,18,19)/t7-,8+,10?,11?/m1/s1
InChIKeyFWGBZSJJCDADJP-NOFHBMEESA-N
XLogP0.50
TPSA133.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of cis-(3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
The IUPAC name of cis-(3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol (CID 90269338) is cis-(3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol.
What is the SMILES notation for cis-(3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
The canonical SMILES for cis-(3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol is CCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](OCCO)C(O)C2O)n1.
What is the InChIKey of cis-(3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
The InChIKey is FWGBZSJJCDADJP-NOFHBMEESA-N. The full InChI is InChI=1S/C14H23ClN4O4S/c1-2-5-24-14-18-12(15)9(16)13(19-14)17-7-6-8(23-4-3-20)11(22)10(7)21/h7-8,10-11,20-22H,2-6,16H2,1H3,(H,17,18,19)/t7-,8+,10?,11?/m1/s1.
What are the key properties of cis-(3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
cis-(3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol has a molecular weight of 378.88 g/mol, XLogP of 0.50, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol is sourced from PubChem (CID 90269338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).