[3-[2-[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] 2-amino-3-methylbutanoate

C30H43ClN7O8PS — CID 118968571

IUPAC[3-[2-[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OCC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](C)(Cl)C1O
InChIInChI=1S/C30H43ClN7O8PS/c1-18(2)21(32)26(40)43-15-29(3,4)28(41)48-12-11-44-47(42,37-13-19-9-7-6-8-10-19)45-14-20-23(39)30(5,31)27(46-20)38-17-36-22-24(33)34-16-35-25(22)38/h6-10,16-18,20-21,23,27,39H,11-15,32H2,1-5H3,(H,37,42)(H2,33,34,35)/t20-,21?,23?,27-,30-,47?/m1/s1
InChIKeyWWFCODHIJREXBA-FNEBELTNSA-N
MW728.21 g/mol
LogP3.41
Rot. Bonds16

About [3-[2-[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] 2-amino-3-methylbutanoate

[3-[2-[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] 2-amino-3-methylbutanoate (PubChem CID 118968571) has the molecular formula C30H43ClN7O8PS and a molecular weight of 728.21 g/mol. Its IUPAC name is [3-[2-[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[3-[2-[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] 2-amino-3-methylbutanoate
PubChem CID118968571
Molecular FormulaC30H43ClN7O8PS
Molecular Weight728.21 g/mol
Exact Mass727.23
IUPAC Name[3-[2-[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OCC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](C)(Cl)C1O
InChIInChI=1S/C30H43ClN7O8PS/c1-18(2)21(32)26(40)43-15-29(3,4)28(41)48-12-11-44-47(42,37-13-19-9-7-6-8-10-19)45-14-20-23(39)30(5,31)27(46-20)38-17-36-22-24(33)34-16-35-25(22)38/h6-10,16-18,20-21,23,27,39H,11-15,32H2,1-5H3,(H,37,42)(H2,33,34,35)/t20-,21?,23?,27-,30-,47?/m1/s1
InChIKeyWWFCODHIJREXBA-FNEBELTNSA-N
XLogP3.41
TPSA216.03 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.21
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [3-[2-[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] 2-amino-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[3-[2-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] (2S)-2-amino-3-methylbutanoate
CID 118966256
[3-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] (2S)-2-amino-3-methylbutanoate
CID 118966202
S-[2-[[(2R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 173466591
S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 136980548
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate
CID 157426442
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
CID 90055574
[3-[2-[[(3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] acetate
CID 136501321
S-[2-[[(2R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 88884541
[3-[2-[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate
CID 90085197
[3-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate
CID 73437933
S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-[(3R)-3-amino-4-methyl-2-oxopentoxy]-2-methylpropanethioate
CID 123279963
S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-[(3S)-3-amino-4-methyl-2-oxopentoxy]-2-methylpropanethioate
CID 123447410

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] 2-amino-3-methylbutanoate?
The IUPAC name of [3-[2-[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] 2-amino-3-methylbutanoate (CID 118968571) is [3-[2-[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [3-[2-[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] 2-amino-3-methylbutanoate?
The canonical SMILES for [3-[2-[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)OCC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](C)(Cl)C1O.
What is the InChIKey of [3-[2-[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] 2-amino-3-methylbutanoate?
The InChIKey is WWFCODHIJREXBA-FNEBELTNSA-N. The full InChI is InChI=1S/C30H43ClN7O8PS/c1-18(2)21(32)26(40)43-15-29(3,4)28(41)48-12-11-44-47(42,37-13-19-9-7-6-8-10-19)45-14-20-23(39)30(5,31)27(46-20)38-17-36-22-24(33)34-16-35-25(22)38/h6-10,16-18,20-21,23,27,39H,11-15,32H2,1-5H3,(H,37,42)(H2,33,34,35)/t20-,21?,23?,27-,30-,47?/m1/s1.
What are the key properties of [3-[2-[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] 2-amino-3-methylbutanoate?
[3-[2-[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] 2-amino-3-methylbutanoate has a molecular weight of 728.21 g/mol, XLogP of 3.41, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 118968571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).