[(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-6-[5-[6-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)oxolan-3-yl]oxyhexylamino]-5-oxopentoxy]-3-methyloxan-4-yl] benzoate;N,N-dimethyl-N'-(6-oxo-1,7-dihydropurin-2-yl)methanimidamide

C47H70N8O12 — CID 167632853

IUPAC[(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-6-[5-[6-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)oxolan-3-yl]oxyhexylamino]-5-oxopentoxy]-3-methyloxan-4-yl] benzoate;N,N-dimethyl-N'-(6-oxo-1,7-dihydropurin-2-yl)methanimidamide
SMILESCC[C@H]1OC[C@@H](OC(=O)CCC(C)=O)C1OCCCCCCNC(=O)CCCCO[C@@H]1O[C@H](CC)[C@H](C)[C@H](OC(=O)c2ccccc2)[C@H]1NC(C)=O.CN(C)C=Nc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C39H60N2O11.C8H10N6O/c1-6-30-27(4)36(52-38(46)29-17-11-10-12-18-29)35(41-28(5)43)39(51-30)48-24-16-13-19-33(44)40-22-14-8-9-15-23-47-37-31(7-2)49-25-32(37)50-34(45)21-20-26(3)42;1-14(2)4-11-8-12-6-5(7(15)13-8)9-3-10-6/h10-12,17-18,27,30-32,35-37,39H,6-9,13-16,19-25H2,1-5H3,(H,40,44)(H,41,43);3-4H,1-2H3,(H2,9,10,12,13,15)/t27-,30+,31+,32+,35+,36-,37?,39+;/m0./s1
InChIKeyOBCRZZTXNKRJIH-AWSNIHHFSA-N
MW939.12 g/mol
LogP4.69
Rot. Bonds25

About [(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-6-[5-[6-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)oxolan-3-yl]oxyhexylamino]-5-oxopentoxy]-3-methyloxan-4-yl] benzoate;N,N-dimethyl-N'-(6-oxo-1,7-dihydropurin-2-yl)methanimidamide

[(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-6-[5-[6-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)oxolan-3-yl]oxyhexylamino]-5-oxopentoxy]-3-methyloxan-4-yl] benzoate;N,N-dimethyl-N'-(6-oxo-1,7-dihydropurin-2-yl)methanimidamide (PubChem CID 167632853) has the molecular formula C47H70N8O12 and a molecular weight of 939.12 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-6-[5-[6-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)oxolan-3-yl]oxyhexylamino]-5-oxopentoxy]-3-methyloxan-4-yl] benzoate;N,N-dimethyl-N'-(6-oxo-1,7-dihydropurin-2-yl)methanimidamide.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-6-[5-[6-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)oxolan-3-yl]oxyhexylamino]-5-oxopentoxy]-3-methyloxan-4-yl] benzoate;N,N-dimethyl-N'-(6-oxo-1,7-dihydropurin-2-yl)methanimidamide
PubChem CID167632853
Molecular FormulaC47H70N8O12
Molecular Weight939.12 g/mol
Exact Mass938.51
IUPAC Name[(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-6-[5-[6-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)oxolan-3-yl]oxyhexylamino]-5-oxopentoxy]-3-methyloxan-4-yl] benzoate;N,N-dimethyl-N'-(6-oxo-1,7-dihydropurin-2-yl)methanimidamide
SMILESCC[C@H]1OC[C@@H](OC(=O)CCC(C)=O)C1OCCCCCCNC(=O)CCCCO[C@@H]1O[C@H](CC)[C@H](C)[C@H](OC(=O)c2ccccc2)[C@H]1NC(C)=O.CN(C)C=Nc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C39H60N2O11.C8H10N6O/c1-6-30-27(4)36(52-38(46)29-17-11-10-12-18-29)35(41-28(5)43)39(51-30)48-24-16-13-19-33(44)40-22-14-8-9-15-23-47-37-31(7-2)49-25-32(37)50-34(45)21-20-26(3)42;1-14(2)4-11-8-12-6-5(7(15)13-8)9-3-10-6/h10-12,17-18,27,30-32,35-37,39H,6-9,13-16,19-25H2,1-5H3,(H,40,44)(H,41,43);3-4H,1-2H3,(H2,9,10,12,13,15)/t27-,30+,31+,32+,35+,36-,37?,39+;/m0./s1
InChIKeyOBCRZZTXNKRJIH-AWSNIHHFSA-N
XLogP4.69
TPSA254.82 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.12
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-6-[5-[6-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)oxolan-3-yl]oxyhexylamino]-5-oxopentoxy]-3-methyloxan-4-yl] benzoate;N,N-dimethyl-N'-(6-oxo-1,7-dihydropurin-2-yl)methanimidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-6-[5-[6-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)oxolan-3-yl]oxyhexylamino]-5-oxopentoxy]-3-methyloxan-4-yl] benzoate;N,N-dimethyl-N'-(6-oxo-1,7-dihydropurin-2-yl)methanimidamide?
The IUPAC name of [(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-6-[5-[6-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)oxolan-3-yl]oxyhexylamino]-5-oxopentoxy]-3-methyloxan-4-yl] benzoate;N,N-dimethyl-N'-(6-oxo-1,7-dihydropurin-2-yl)methanimidamide (CID 167632853) is [(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-6-[5-[6-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)oxolan-3-yl]oxyhexylamino]-5-oxopentoxy]-3-methyloxan-4-yl] benzoate;N,N-dimethyl-N'-(6-oxo-1,7-dihydropurin-2-yl)methanimidamide.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-6-[5-[6-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)oxolan-3-yl]oxyhexylamino]-5-oxopentoxy]-3-methyloxan-4-yl] benzoate;N,N-dimethyl-N'-(6-oxo-1,7-dihydropurin-2-yl)methanimidamide?
The canonical SMILES for [(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-6-[5-[6-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)oxolan-3-yl]oxyhexylamino]-5-oxopentoxy]-3-methyloxan-4-yl] benzoate;N,N-dimethyl-N'-(6-oxo-1,7-dihydropurin-2-yl)methanimidamide is CC[C@H]1OC[C@@H](OC(=O)CCC(C)=O)C1OCCCCCCNC(=O)CCCCO[C@@H]1O[C@H](CC)[C@H](C)[C@H](OC(=O)c2ccccc2)[C@H]1NC(C)=O.CN(C)C=Nc1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-6-[5-[6-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)oxolan-3-yl]oxyhexylamino]-5-oxopentoxy]-3-methyloxan-4-yl] benzoate;N,N-dimethyl-N'-(6-oxo-1,7-dihydropurin-2-yl)methanimidamide?
The InChIKey is OBCRZZTXNKRJIH-AWSNIHHFSA-N. The full InChI is InChI=1S/C39H60N2O11.C8H10N6O/c1-6-30-27(4)36(52-38(46)29-17-11-10-12-18-29)35(41-28(5)43)39(51-30)48-24-16-13-19-33(44)40-22-14-8-9-15-23-47-37-31(7-2)49-25-32(37)50-34(45)21-20-26(3)42;1-14(2)4-11-8-12-6-5(7(15)13-8)9-3-10-6/h10-12,17-18,27,30-32,35-37,39H,6-9,13-16,19-25H2,1-5H3,(H,40,44)(H,41,43);3-4H,1-2H3,(H2,9,10,12,13,15)/t27-,30+,31+,32+,35+,36-,37?,39+;/m0./s1.
What are the key properties of [(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-6-[5-[6-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)oxolan-3-yl]oxyhexylamino]-5-oxopentoxy]-3-methyloxan-4-yl] benzoate;N,N-dimethyl-N'-(6-oxo-1,7-dihydropurin-2-yl)methanimidamide?
[(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-6-[5-[6-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)oxolan-3-yl]oxyhexylamino]-5-oxopentoxy]-3-methyloxan-4-yl] benzoate;N,N-dimethyl-N'-(6-oxo-1,7-dihydropurin-2-yl)methanimidamide has a molecular weight of 939.12 g/mol, XLogP of 4.69, 25 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-6-[5-[6-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)oxolan-3-yl]oxyhexylamino]-5-oxopentoxy]-3-methyloxan-4-yl] benzoate;N,N-dimethyl-N'-(6-oxo-1,7-dihydropurin-2-yl)methanimidamide is sourced from PubChem (CID 167632853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).