S-[2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-methoxyphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C18H26ClFN5O6PS — CID 118550456

IUPACS-[2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-methoxyphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
SMILESCOP(OCCSC(=O)C(C)(C)CO)OC[C@@H]1C[C@H](F)[C@H](n2cnc3c(N)nc(Cl)nc32)O1
InChIInChI=1S/C18H26ClFN5O6PS/c1-18(2,8-26)16(27)33-5-4-29-32(28-3)30-7-10-6-11(20)15(31-10)25-9-22-12-13(21)23-17(19)24-14(12)25/h9-11,15,26H,4-8H2,1-3H3,(H2,21,23,24)/t10-,11-,15+,32?/m0/s1
InChIKeyZCVYEYZXFHLXBK-URBGBXTBSA-N
MW525.93 g/mol
LogP2.87
Rot. Bonds11

About S-[2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-methoxyphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-methoxyphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 118550456) has the molecular formula C18H26ClFN5O6PS and a molecular weight of 525.93 g/mol. Its IUPAC name is S-[2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-methoxyphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-methoxyphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
PubChem CID118550456
Molecular FormulaC18H26ClFN5O6PS
Molecular Weight525.93 g/mol
Exact Mass525.10
IUPAC NameS-[2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-methoxyphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
SMILESCOP(OCCSC(=O)C(C)(C)CO)OC[C@@H]1C[C@H](F)[C@H](n2cnc3c(N)nc(Cl)nc32)O1
InChIInChI=1S/C18H26ClFN5O6PS/c1-18(2,8-26)16(27)33-5-4-29-32(28-3)30-7-10-6-11(20)15(31-10)25-9-22-12-13(21)23-17(19)24-14(12)25/h9-11,15,26H,4-8H2,1-3H3,(H2,21,23,24)/t10-,11-,15+,32?/m0/s1
InChIKeyZCVYEYZXFHLXBK-URBGBXTBSA-N
XLogP2.87
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.93
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-methoxyphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate with MolForge

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Related Compounds

2-chloro-9-[(3S,5S)-3-fluoro-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 144762805
dimethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]butanedioate
CID 134336141
2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(4-hydroxybutyl)propanedioic acid
CID 134336051
2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(4-chloro-2,6-difluorophenyl)methyl]propanedioic acid
CID 135183037
[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid
CID 123978102
S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-morpholin-4-ylphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 143934398
2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(3-fluorophenyl)methyl]propanedioic acid
CID 134336159
tert-butyl N-[2-chloro-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135194334
6-chloro-9-[(2R,3S,5S)-3-fluoro-5-(methoxymethyl)oxolan-2-yl]purin-2-amine
CID 157481139
diethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[4-(cyanomethoxy)phenyl]methyl]propanedioate
CID 134344715
2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioic acid
CID 142302885
[(E,3R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxy-2-methoxypent-4-enoxy]-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium
CID 129032522

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-methoxyphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-methoxyphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 118550456) is S-[2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-methoxyphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-methoxyphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-methoxyphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is COP(OCCSC(=O)C(C)(C)CO)OC[C@@H]1C[C@H](F)[C@H](n2cnc3c(N)nc(Cl)nc32)O1.
What is the InChIKey of S-[2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-methoxyphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The InChIKey is ZCVYEYZXFHLXBK-URBGBXTBSA-N. The full InChI is InChI=1S/C18H26ClFN5O6PS/c1-18(2,8-26)16(27)33-5-4-29-32(28-3)30-7-10-6-11(20)15(31-10)25-9-22-12-13(21)23-17(19)24-14(12)25/h9-11,15,26H,4-8H2,1-3H3,(H2,21,23,24)/t10-,11-,15+,32?/m0/s1.
What are the key properties of S-[2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-methoxyphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
S-[2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-methoxyphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 525.93 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-methoxyphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 118550456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).