2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropoxy)phosphoryl]oxyethyl propanoate

C22H34N5O9P — CID 141375706

IUPAC2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropoxy)phosphoryl]oxyethyl propanoate
SMILESCCC(=O)OCCOP(=O)(OC[C@@H]1CC[C@H](n2cnc3c(OC(C)=O)nc(N)nc32)O1)OCC(C)(C)C
InChIInChI=1S/C22H34N5O9P/c1-6-17(29)31-9-10-32-37(30,34-12-22(3,4)5)33-11-15-7-8-16(36-15)27-13-24-18-19(27)25-21(23)26-20(18)35-14(2)28/h13,15-16H,6-12H2,1-5H3,(H2,23,25,26)/t15-,16+,37?/m0/s1
InChIKeyKOBFBRJWGILADP-WQTUIJLWSA-N
MW543.51 g/mol
LogP3.17
Rot. Bonds12

About 2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropoxy)phosphoryl]oxyethyl propanoate

2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropoxy)phosphoryl]oxyethyl propanoate (PubChem CID 141375706) has the molecular formula C22H34N5O9P and a molecular weight of 543.51 g/mol. Its IUPAC name is 2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropoxy)phosphoryl]oxyethyl propanoate.

Molecular Properties

Compound Name2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropoxy)phosphoryl]oxyethyl propanoate
PubChem CID141375706
Molecular FormulaC22H34N5O9P
Molecular Weight543.51 g/mol
Exact Mass543.21
IUPAC Name2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropoxy)phosphoryl]oxyethyl propanoate
SMILESCCC(=O)OCCOP(=O)(OC[C@@H]1CC[C@H](n2cnc3c(OC(C)=O)nc(N)nc32)O1)OCC(C)(C)C
InChIInChI=1S/C22H34N5O9P/c1-6-17(29)31-9-10-32-37(30,34-12-22(3,4)5)33-11-15-7-8-16(36-15)27-13-24-18-19(27)25-21(23)26-20(18)35-14(2)28/h13,15-16H,6-12H2,1-5H3,(H2,23,25,26)/t15-,16+,37?/m0/s1
InChIKeyKOBFBRJWGILADP-WQTUIJLWSA-N
XLogP3.17
TPSA176.21 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(3-methylbutoxy)phosphoryl]oxyethyl propanoate
CID 141375704
9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine
CID 71585041
acetylene;[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;ethane
CID 169190106
[(2R,3S,5R)-5-(2-amino-6-propoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137348508
[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135565968
[(2S,5R)-5-[6-(2-methoxyethyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 155703606
9-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-6-methoxypurin-2-amine
CID 164882292
9-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-1-(4,4-dimethyl-3-oxopentyl)purin-6-one
CID 138751382
[[(2S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136722914
[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate
CID 166754337
[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid
CID 155077532
[(2R)-4-(2,6-diaminopurin-9-yl)-1,3-dioxolan-2-yl]methyl acetate
CID 118700032

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropoxy)phosphoryl]oxyethyl propanoate?
The IUPAC name of 2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropoxy)phosphoryl]oxyethyl propanoate (CID 141375706) is 2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropoxy)phosphoryl]oxyethyl propanoate.
What is the SMILES notation for 2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropoxy)phosphoryl]oxyethyl propanoate?
The canonical SMILES for 2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropoxy)phosphoryl]oxyethyl propanoate is CCC(=O)OCCOP(=O)(OC[C@@H]1CC[C@H](n2cnc3c(OC(C)=O)nc(N)nc32)O1)OCC(C)(C)C.
What is the InChIKey of 2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropoxy)phosphoryl]oxyethyl propanoate?
The InChIKey is KOBFBRJWGILADP-WQTUIJLWSA-N. The full InChI is InChI=1S/C22H34N5O9P/c1-6-17(29)31-9-10-32-37(30,34-12-22(3,4)5)33-11-15-7-8-16(36-15)27-13-24-18-19(27)25-21(23)26-20(18)35-14(2)28/h13,15-16H,6-12H2,1-5H3,(H2,23,25,26)/t15-,16+,37?/m0/s1.
What are the key properties of 2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropoxy)phosphoryl]oxyethyl propanoate?
2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropoxy)phosphoryl]oxyethyl propanoate has a molecular weight of 543.51 g/mol, XLogP of 3.17, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropoxy)phosphoryl]oxyethyl propanoate is sourced from PubChem (CID 141375706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).