2-[3-[3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy]-2-carbamoylphenyl]propanoyl]benzoic acid

C27H26N6O6 — CID 155058792

IUPAC2-[3-[3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy]-2-carbamoylphenyl]propanoyl]benzoic acid
SMILESNC(=O)c1c(CCC(=O)c2ccccc2C(=O)O)cccc1OC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C27H26N6O6/c28-24-23-26(31-13-30-24)33(14-32-23)21-11-9-16(39-21)12-38-20-7-3-4-15(22(20)25(29)35)8-10-19(34)17-5-1-2-6-18(17)27(36)37/h1-7,13-14,16,21H,8-12H2,(H2,29,35)(H,36,37)(H2,28,30,31)/t16-,21+/m0/s1
InChIKeyLBMPMACOHGUZLG-HRAATJIYSA-N
MW530.54 g/mol
LogP2.78
Rot. Bonds10

About 2-[3-[3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy]-2-carbamoylphenyl]propanoyl]benzoic acid

2-[3-[3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy]-2-carbamoylphenyl]propanoyl]benzoic acid (PubChem CID 155058792) has the molecular formula C27H26N6O6 and a molecular weight of 530.54 g/mol. Its IUPAC name is 2-[3-[3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy]-2-carbamoylphenyl]propanoyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy]-2-carbamoylphenyl]propanoyl]benzoic acid
PubChem CID155058792
Molecular FormulaC27H26N6O6
Molecular Weight530.54 g/mol
Exact Mass530.19
IUPAC Name2-[3-[3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy]-2-carbamoylphenyl]propanoyl]benzoic acid
SMILESNC(=O)c1c(CCC(=O)c2ccccc2C(=O)O)cccc1OC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C27H26N6O6/c28-24-23-26(31-13-30-24)33(14-32-23)21-11-9-16(39-21)12-38-20-7-3-4-15(22(20)25(29)35)8-10-19(34)17-5-1-2-6-18(17)27(36)37/h1-7,13-14,16,21H,8-12H2,(H2,29,35)(H,36,37)(H2,28,30,31)/t16-,21+/m0/s1
InChIKeyLBMPMACOHGUZLG-HRAATJIYSA-N
XLogP2.78
TPSA185.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.54
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]oxy-4-oxobutanoyl]benzoic acid
CID 145288504
[2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylamino]-4-oxobutanoyl]phenyl]boronic acid
CID 145288525
9-[5-(trityloxymethyl)oxolan-2-yl]purin-6-amine
CID 18516769
N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfinyl]-4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanamide
CID 145288453
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfamoyl]-4-oxobutanamide;[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl N-[4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-4-oxobutanoyl]sulfamate
CID 145288450
[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxyphosphanylmethanol
CID 170179293
CID 131872177
CID 131872177
sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46176227
9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]purin-6-amine
CID 144900469
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphite
CID 138569278
sodium [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate
CID 23689368

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy]-2-carbamoylphenyl]propanoyl]benzoic acid?
The IUPAC name of 2-[3-[3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy]-2-carbamoylphenyl]propanoyl]benzoic acid (CID 155058792) is 2-[3-[3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy]-2-carbamoylphenyl]propanoyl]benzoic acid.
What is the SMILES notation for 2-[3-[3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy]-2-carbamoylphenyl]propanoyl]benzoic acid?
The canonical SMILES for 2-[3-[3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy]-2-carbamoylphenyl]propanoyl]benzoic acid is NC(=O)c1c(CCC(=O)c2ccccc2C(=O)O)cccc1OC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1.
What is the InChIKey of 2-[3-[3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy]-2-carbamoylphenyl]propanoyl]benzoic acid?
The InChIKey is LBMPMACOHGUZLG-HRAATJIYSA-N. The full InChI is InChI=1S/C27H26N6O6/c28-24-23-26(31-13-30-24)33(14-32-23)21-11-9-16(39-21)12-38-20-7-3-4-15(22(20)25(29)35)8-10-19(34)17-5-1-2-6-18(17)27(36)37/h1-7,13-14,16,21H,8-12H2,(H2,29,35)(H,36,37)(H2,28,30,31)/t16-,21+/m0/s1.
What are the key properties of 2-[3-[3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy]-2-carbamoylphenyl]propanoyl]benzoic acid?
2-[3-[3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy]-2-carbamoylphenyl]propanoyl]benzoic acid has a molecular weight of 530.54 g/mol, XLogP of 2.78, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy]-2-carbamoylphenyl]propanoyl]benzoic acid is sourced from PubChem (CID 155058792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).