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

C42H53N21O11S2 — CID 145288450

IUPAC4-[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
SMILESN/N=C(\NN)c1ccccc1C(=O)CCC(=O)NS(=O)(=O)NCC1CCC(n2cnc3c(N)ncnc32)O1.N/N=C(\NN)c1ccccc1C(=O)CCC(=O)NS(=O)(=O)OCC1CCC(n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C21H27N11O5S.C21H26N10O6S/c22-19-18-21(26-10-25-19)32(11-27-18)17-8-5-12(37-17)9-28-38(35,36)31-16(34)7-6-15(33)13-3-1-2-4-14(13)20(29-23)30-24;22-19-18-21(26-10-25-19)31(11-27-18)17-8-5-12(37-17)9-36-38(34,35)30-16(33)7-6-15(32)13-3-1-2-4-14(13)20(28-23)29-24/h1-4,10-12,17,28H,5-9,23-24H2,(H,29,30)(H,31,34)(H2,22,25,26);1-4,10-12,17H,5-9,23-24H2,(H,28,29)(H,30,33)(H2,22,25,26)
InChIKeyKOQYNDYNIPBDKE-UHFFFAOYSA-N
MW1092.16 g/mol
LogP-2.01
Rot. Bonds20

About 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

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 (PubChem CID 145288450) has the molecular formula C42H53N21O11S2 and a molecular weight of 1092.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID145288450
Molecular FormulaC42H53N21O11S2
Molecular Weight1092.16 g/mol
Exact Mass1091.37
IUPAC Name4-[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
SMILESN/N=C(\NN)c1ccccc1C(=O)CCC(=O)NS(=O)(=O)NCC1CCC(n2cnc3c(N)ncnc32)O1.N/N=C(\NN)c1ccccc1C(=O)CCC(=O)NS(=O)(=O)OCC1CCC(n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C21H27N11O5S.C21H26N10O6S/c22-19-18-21(26-10-25-19)32(11-27-18)17-8-5-12(37-17)9-28-38(35,36)31-16(34)7-6-15(33)13-3-1-2-4-14(13)20(29-23)30-24;22-19-18-21(26-10-25-19)31(11-27-18)17-8-5-12(37-17)9-36-38(34,35)30-16(33)7-6-15(32)13-3-1-2-4-14(13)20(28-23)29-24/h1-4,10-12,17,28H,5-9,23-24H2,(H,29,30)(H,31,34)(H2,22,25,26);1-4,10-12,17H,5-9,23-24H2,(H,28,29)(H,30,33)(H2,22,25,26)
InChIKeyKOQYNDYNIPBDKE-UHFFFAOYSA-N
XLogP-2.01
TPSA492.44 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.16
LogP ≤ 5-2.01
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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
[(2S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
CID 158543442
N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfinyl]-4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanamide
CID 145288453
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-(2-nitrophenyl)-4-oxobutanamide
CID 130383124
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanoyl]sulfamate
CID 130383145
[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 88912565
2-[3-[3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy]-2-carbamoylphenyl]propanoyl]benzoic acid
CID 155058792
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxolan-2-yl]methyl N-[4-(2-nitrophenyl)-4-oxobutanoyl]sulfamate
CID 157326804
N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanamide
CID 140915607
9-[5-(trityloxymethyl)oxolan-2-yl]purin-6-amine
CID 18516769
N-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide
CID 122181504

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N/N=C(\NN)c1ccccc1C(=O)CCC(=O)NS(=O)(=O)NCC1CCC(n2cnc3c(N)ncnc32)O1.N/N=C(\NN)c1ccccc1C(=O)CCC(=O)NS(=O)(=O)OCC1CCC(n2cnc3c(N)ncnc32)O1.
What is the InChIKey of 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?
The InChIKey is KOQYNDYNIPBDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N11O5S.C21H26N10O6S/c22-19-18-21(26-10-25-19)32(11-27-18)17-8-5-12(37-17)9-28-38(35,36)31-16(34)7-6-15(33)13-3-1-2-4-14(13)20(29-23)30-24;22-19-18-21(26-10-25-19)31(11-27-18)17-8-5-12(37-17)9-36-38(34,35)30-16(33)7-6-15(32)13-3-1-2-4-14(13)20(28-23)29-24/h1-4,10-12,17,28H,5-9,23-24H2,(H,29,30)(H,31,34)(H2,22,25,26);1-4,10-12,17H,5-9,23-24H2,(H,28,29)(H,30,33)(H2,22,25,26).
What are the key properties of 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?
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 has a molecular weight of 1092.16 g/mol, XLogP of -2.01, 20 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145288450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).