propan-2-yl 2-[[2-[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]ethoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate

C25H41N6O8PS — CID 123536288

IUPACpropan-2-yl 2-[[2-[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]ethoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)C(C)NP(=O)(OCCSC(=O)C(C)(C)CO)OCCC1CC(C)C(n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C25H41N6O8PS/c1-15(2)38-23(33)17(4)30-40(35,37-9-10-41-24(34)25(5,6)12-32)36-8-7-18-11-16(3)22(39-18)31-14-29-19-20(26)27-13-28-21(19)31/h13-18,22,32H,7-12H2,1-6H3,(H,30,35)(H2,26,27,28)
InChIKeyUAKGGQUPZGCFSM-UHFFFAOYSA-N
MW616.68 g/mol
LogP3.07
Rot. Bonds15

About propan-2-yl 2-[[2-[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]ethoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate

propan-2-yl 2-[[2-[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]ethoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate (PubChem CID 123536288) has the molecular formula C25H41N6O8PS and a molecular weight of 616.68 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]ethoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]ethoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate
PubChem CID123536288
Molecular FormulaC25H41N6O8PS
Molecular Weight616.68 g/mol
Exact Mass616.24
IUPAC Namepropan-2-yl 2-[[2-[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]ethoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)C(C)NP(=O)(OCCSC(=O)C(C)(C)CO)OCCC1CC(C)C(n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C25H41N6O8PS/c1-15(2)38-23(33)17(4)30-40(35,37-9-10-41-24(34)25(5,6)12-32)36-8-7-18-11-16(3)22(39-18)31-14-29-19-20(26)27-13-28-21(19)31/h13-18,22,32H,7-12H2,1-6H3,(H,30,35)(H2,26,27,28)
InChIKeyUAKGGQUPZGCFSM-UHFFFAOYSA-N
XLogP3.07
TPSA190.01 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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'}

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Related Compounds

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 2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
CID 118126704
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
CID 118126306
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
CID 118126107
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
propan-2-yl (2R)-2-[[(2S,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(2R,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]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 161307193
propan-2-yl (2R)-2-[[[(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-4-chloro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
CID 154999052
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate
CID 136980532
propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
CID 144853910
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
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
CID 162228554
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
CID 144853901

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]ethoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[2-[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]ethoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate (CID 123536288) is propan-2-yl 2-[[2-[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]ethoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[2-[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]ethoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[2-[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]ethoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCCSC(=O)C(C)(C)CO)OCCC1CC(C)C(n2cnc3c(N)ncnc32)O1.
What is the InChIKey of propan-2-yl 2-[[2-[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]ethoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate?
The InChIKey is UAKGGQUPZGCFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N6O8PS/c1-15(2)38-23(33)17(4)30-40(35,37-9-10-41-24(34)25(5,6)12-32)36-8-7-18-11-16(3)22(39-18)31-14-29-19-20(26)27-13-28-21(19)31/h13-18,22,32H,7-12H2,1-6H3,(H,30,35)(H2,26,27,28).
What are the key properties of propan-2-yl 2-[[2-[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]ethoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate?
propan-2-yl 2-[[2-[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]ethoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate has a molecular weight of 616.68 g/mol, XLogP of 3.07, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-[5-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]ethoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 123536288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).