ethyl 2-[4-[amino-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl]oxyacetate

C16H26ClN5O5S — CID 123502476

IUPACethyl 2-[4-[amino-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl]oxyacetate
SMILESCCCSc1nc(Cl)c(N)c(N(N)C2CC(OCC(=O)OCC)C(O)C2O)n1
InChIInChI=1S/C16H26ClN5O5S/c1-3-5-28-16-20-14(17)11(18)15(21-16)22(19)8-6-9(13(25)12(8)24)27-7-10(23)26-4-2/h8-9,12-13,24-25H,3-7,18-19H2,1-2H3
InChIKeyLCYVKFLDYXSCTF-UHFFFAOYSA-N
MW435.93 g/mol
LogP0.34
Rot. Bonds9

About ethyl 2-[4-[amino-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl]oxyacetate

ethyl 2-[4-[amino-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl]oxyacetate (PubChem CID 123502476) has the molecular formula C16H26ClN5O5S and a molecular weight of 435.93 g/mol. Its IUPAC name is ethyl 2-[4-[amino-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[4-[amino-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl]oxyacetate
PubChem CID123502476
Molecular FormulaC16H26ClN5O5S
Molecular Weight435.93 g/mol
Exact Mass435.13
IUPAC Nameethyl 2-[4-[amino-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl]oxyacetate
SMILESCCCSc1nc(Cl)c(N)c(N(N)C2CC(OCC(=O)OCC)C(O)C2O)n1
InChIInChI=1S/C16H26ClN5O5S/c1-3-5-28-16-20-14(17)11(18)15(21-16)22(19)8-6-9(13(25)12(8)24)27-7-10(23)26-4-2/h8-9,12-13,24-25H,3-7,18-19H2,1-2H3
InChIKeyLCYVKFLDYXSCTF-UHFFFAOYSA-N
XLogP0.34
TPSA157.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.93
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[amino-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl]oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-yl]oxyacetate;ethyl 2-[(1S,2S,3S,4R)-4-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]oxyacetate
CID 160623487
cis-(3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 90269338
(1R,2R,3S,5R)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 90258403
ethyl 2-[(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-yl]oxyacetate
CID 89036382
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
ethyl 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate
CID 130205667
2-[(1R,3S)-3-[amino-[5-amino-6-(methylamino)-2-propylsulfanylpyrimidin-4-yl]amino]cyclopentyl]oxyethanol
CID 126627085
6-[amino-[3-[2-(cyclopropylmethoxy)ethoxy]cyclopentyl]amino]-2-propylsulfanylpyrimidine-4,5-diamine
CID 145150293
3-(7-chloro-2-methyl-5-propylsulfanyl-1H-triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 123492255
4-N-[(3aR,4S,6R,6aS)-4-ethoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine
CID 89036173
4-chloro-6-(methylideneamino)-2-propylsulfanylpyrimidin-5-amine
CID 118889125
ethyl 2-[(1S,4R)-4-[7-chloro-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyacetate
CID 91485862

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[amino-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl]oxyacetate?
The IUPAC name of ethyl 2-[4-[amino-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl]oxyacetate (CID 123502476) is ethyl 2-[4-[amino-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl]oxyacetate.
What is the SMILES notation for ethyl 2-[4-[amino-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl]oxyacetate?
The canonical SMILES for ethyl 2-[4-[amino-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl]oxyacetate is CCCSc1nc(Cl)c(N)c(N(N)C2CC(OCC(=O)OCC)C(O)C2O)n1.
What is the InChIKey of ethyl 2-[4-[amino-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl]oxyacetate?
The InChIKey is LCYVKFLDYXSCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN5O5S/c1-3-5-28-16-20-14(17)11(18)15(21-16)22(19)8-6-9(13(25)12(8)24)27-7-10(23)26-4-2/h8-9,12-13,24-25H,3-7,18-19H2,1-2H3.
What are the key properties of ethyl 2-[4-[amino-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl]oxyacetate?
ethyl 2-[4-[amino-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl]oxyacetate has a molecular weight of 435.93 g/mol, XLogP of 0.34, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[amino-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl]oxyacetate is sourced from PubChem (CID 123502476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).