2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(3-methylbutoxy)phosphoryl]oxyethyl propanoate

C22H34N5O9P — CID 141375704

IUPAC2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(3-methylbutoxy)phosphoryl]oxyethyl propanoate
SMILESCCC(=O)OCCOP(=O)(OCCC(C)C)OC[C@@H]1CC[C@H](n2cnc3c(OC(C)=O)nc(N)nc32)O1
InChIInChI=1S/C22H34N5O9P/c1-5-18(29)31-10-11-33-37(30,32-9-8-14(2)3)34-12-16-6-7-17(36-16)27-13-24-19-20(27)25-22(23)26-21(19)35-15(4)28/h13-14,16-17H,5-12H2,1-4H3,(H2,23,25,26)/t16-,17+,37?/m0/s1
InChIKeyZCVJTUQPDSNAKD-FDBYJPMTSA-N
MW543.51 g/mol
LogP3.17
Rot. Bonds14

About 2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(3-methylbutoxy)phosphoryl]oxyethyl propanoate

2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(3-methylbutoxy)phosphoryl]oxyethyl propanoate (PubChem CID 141375704) 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-(3-methylbutoxy)phosphoryl]oxyethyl propanoate.

Molecular Properties

Compound Name2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(3-methylbutoxy)phosphoryl]oxyethyl propanoate
PubChem CID141375704
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-(3-methylbutoxy)phosphoryl]oxyethyl propanoate
SMILESCCC(=O)OCCOP(=O)(OCCC(C)C)OC[C@@H]1CC[C@H](n2cnc3c(OC(C)=O)nc(N)nc32)O1
InChIInChI=1S/C22H34N5O9P/c1-5-18(29)31-10-11-33-37(30,32-9-8-14(2)3)34-12-16-6-7-17(36-16)27-13-24-19-20(27)25-22(23)26-21(19)35-15(4)28/h13-14,16-17H,5-12H2,1-4H3,(H2,23,25,26)/t16-,17+,37?/m0/s1
InChIKeyZCVJTUQPDSNAKD-FDBYJPMTSA-N
XLogP3.17
TPSA176.21 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
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-(2,2-dimethylpropoxy)phosphoryl]oxyethyl propanoate
CID 141375706
9-[(2S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]oxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-amine
CID 71585041
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol
CID 145362148
acetylene;[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;ethane
CID 169190106
propan-2-yl (2R)-2-[[[(2S,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166711841
[[(2S,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 170152653
[(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
[1-[[(5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 156543824
[(1R)-1-[[(2S,5R)-5-(2-chloro-6-methylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 144952602
9-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-6-methoxypurin-2-amine
CID 164882292
[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl tetradecanoate
CID 166754337

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(3-methylbutoxy)phosphoryl]oxyethyl propanoate?
The IUPAC name of 2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(3-methylbutoxy)phosphoryl]oxyethyl propanoate (CID 141375704) is 2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(3-methylbutoxy)phosphoryl]oxyethyl propanoate.
What is the SMILES notation for 2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(3-methylbutoxy)phosphoryl]oxyethyl propanoate?
The canonical SMILES for 2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(3-methylbutoxy)phosphoryl]oxyethyl propanoate is CCC(=O)OCCOP(=O)(OCCC(C)C)OC[C@@H]1CC[C@H](n2cnc3c(OC(C)=O)nc(N)nc32)O1.
What is the InChIKey of 2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(3-methylbutoxy)phosphoryl]oxyethyl propanoate?
The InChIKey is ZCVJTUQPDSNAKD-FDBYJPMTSA-N. The full InChI is InChI=1S/C22H34N5O9P/c1-5-18(29)31-10-11-33-37(30,32-9-8-14(2)3)34-12-16-6-7-17(36-16)27-13-24-19-20(27)25-22(23)26-21(19)35-15(4)28/h13-14,16-17H,5-12H2,1-4H3,(H2,23,25,26)/t16-,17+,37?/m0/s1.
What are the key properties of 2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(3-methylbutoxy)phosphoryl]oxyethyl propanoate?
2-[[(2S,5R)-5-(6-acetyloxy-2-aminopurin-9-yl)oxolan-2-yl]methoxy-(3-methylbutoxy)phosphoryl]oxyethyl propanoate has a molecular weight of 543.51 g/mol, XLogP of 3.17, 14 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-(3-methylbutoxy)phosphoryl]oxyethyl propanoate is sourced from PubChem (CID 141375704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).