[1-[[(2S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-4-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid

C20H33ClN5O8PS — CID 167163190

IUPAC[1-[[(2S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-4-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid
SMILESC=NN(c1nc(Cl)nc(NC2CCCC2)c1C)[C@@H]1O[C@H](COC(CS(=O)(=O)CC)P(=O)(O)O)C[C@H]1O
InChIInChI=1S/C20H33ClN5O8PS/c1-4-36(31,32)11-16(35(28,29)30)33-10-14-9-15(27)19(34-14)26(22-3)18-12(2)17(24-20(21)25-18)23-13-7-5-6-8-13/h13-16,19,27H,3-11H2,1-2H3,(H,23,24,25)(H2,28,29,30)/t14-,15+,16?,19+/m0/s1
InChIKeyBPPZZYQYYSHFSH-ZUHAFGJZSA-N
MW570.01 g/mol
LogP1.65
Rot. Bonds12

About [1-[[(2S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-4-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid

[1-[[(2S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-4-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid (PubChem CID 167163190) has the molecular formula C20H33ClN5O8PS and a molecular weight of 570.01 g/mol. Its IUPAC name is [1-[[(2S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-4-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid.

Molecular Properties

Compound Name[1-[[(2S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-4-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid
PubChem CID167163190
Molecular FormulaC20H33ClN5O8PS
Molecular Weight570.01 g/mol
Exact Mass569.15
IUPAC Name[1-[[(2S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-4-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid
SMILESC=NN(c1nc(Cl)nc(NC2CCCC2)c1C)[C@@H]1O[C@H](COC(CS(=O)(=O)CC)P(=O)(O)O)C[C@H]1O
InChIInChI=1S/C20H33ClN5O8PS/c1-4-36(31,32)11-16(35(28,29)30)33-10-14-9-15(27)19(34-14)26(22-3)18-12(2)17(24-20(21)25-18)23-13-7-5-6-8-13/h13-16,19,27H,3-11H2,1-2H3,(H,23,24,25)(H2,28,29,30)/t14-,15+,16?,19+/m0/s1
InChIKeyBPPZZYQYYSHFSH-ZUHAFGJZSA-N
XLogP1.65
TPSA183.77 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.01
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(2S,3S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid
CID 167163260
[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]phosphonic acid
CID 164947498
[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid
CID 147455375
[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]phosphonic acid
CID 160762716
[(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469743
[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid
CID 147817158
[(2S,4R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
CID 154988349
[(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid
CID 166644816
1-[[5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]ethylphosphonic acid
CID 155579925
[(2S,5S)-5-[[6-chloro-4-(cycloheptylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]oxolan-2-yl]methoxymethylphosphonic acid
CID 155023178
[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 166784017
[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid
CID 149153845

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-4-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid?
The IUPAC name of [1-[[(2S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-4-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid (CID 167163190) is [1-[[(2S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-4-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid.
What is the SMILES notation for [1-[[(2S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-4-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid?
The canonical SMILES for [1-[[(2S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-4-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid is C=NN(c1nc(Cl)nc(NC2CCCC2)c1C)[C@@H]1O[C@H](COC(CS(=O)(=O)CC)P(=O)(O)O)C[C@H]1O.
What is the InChIKey of [1-[[(2S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-4-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid?
The InChIKey is BPPZZYQYYSHFSH-ZUHAFGJZSA-N. The full InChI is InChI=1S/C20H33ClN5O8PS/c1-4-36(31,32)11-16(35(28,29)30)33-10-14-9-15(27)19(34-14)26(22-3)18-12(2)17(24-20(21)25-18)23-13-7-5-6-8-13/h13-16,19,27H,3-11H2,1-2H3,(H,23,24,25)(H2,28,29,30)/t14-,15+,16?,19+/m0/s1.
What are the key properties of [1-[[(2S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-4-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid?
[1-[[(2S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-4-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid has a molecular weight of 570.01 g/mol, XLogP of 1.65, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-4-hydroxyoxolan-2-yl]methoxy]-2-ethylsulfonylethyl]phosphonic acid is sourced from PubChem (CID 167163190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).