[(2S,3S,4S)-3-amino-4-[2-[9-[(3R,4R,5R)-5-[(2-aminobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-3-yl]-2-[2-(aminomethyl)anilino]purin-6-yl]hydrazinyl]-4-(6-aminopurin-9-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate

C41H46N18O12S2 — CID 145288602

About [(2S,3S,4S)-3-amino-4-[2-[9-[(3R,4R,5R)-5-[(2-aminobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-3-yl]-2-[2-(aminomethyl)anilino]purin-6-yl]hydrazinyl]-4-(6-aminopurin-9-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate

[(2S,3S,4S)-3-amino-4-[2-[9-[(3R,4R,5R)-5-[(2-aminobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-3-yl]-2-[2-(aminomethyl)anilino]purin-6-yl]hydrazinyl]-4-(6-aminopurin-9-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate (PubChem CID 145288602) has the molecular formula C41H46N18O12S2 and a molecular weight of 1047.07 g/mol. Its IUPAC name is [(2S,3S,4S)-3-amino-4-[2-[9-[(3R,4R,5R)-5-[(2-aminobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-3-yl]-2-[2-(aminomethyl)anilino]purin-6-yl]hydrazinyl]-4-(6-aminopurin-9-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate.

Molecular Properties

• Compound Name: [(2S,3S,4S)-3-amino-4-[2-[9-[(3R,4R,5R)-5-[(2-aminobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-3-yl]-2-[2-(aminomethyl)anilino]purin-6-yl]hydrazinyl]-4-(6-aminopurin-9-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
• PubChem CID: 145288602
• Molecular Formula: C41H46N18O12S2
• Molecular Weight: 1047.07 g/mol
• Exact Mass: 1046.30
• IUPAC Name: [(2S,3S,4S)-3-amino-4-[2-[9-[(3R,4R,5R)-5-[(2-aminobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-3-yl]-2-[2-(aminomethyl)anilino]purin-6-yl]hydrazinyl]-4-(6-aminopurin-9-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
• SMILES: NCc1ccccc1Nc1nc(NN[C@]2(n3cnc4c(N)ncnc43)CO[C@H](COS(=O)(=O)NC(=O)c3ccccc3N)[C@H]2N)c2ncn([C@@]3(O)CO[C@H](COS(=O)(=O)NC(=O)c4ccccc4N)[C@H]3O)c2n1
• InChI: InChI=1S/C41H46N18O12S2/c42-13-21-7-1-6-12-26(21)51-39-52-34(30-36(53-39)59(20-50-30)41(63)17-69-28(32(41)60)15-71-73(66,67)56-38(62)23-9-3-5-11-25(23)44)54-57-40(58-19-49-29-33(46)47-18-48-35(29)58)16-68-27(31(40)45)14-70-72(64,65)55-37(61)22-8-2-4-10-24(22)43/h1-12,18-20,27-28,31-32,57,60,63H,13-17,42-45H2,(H,55,61)(H,56,62)(H2,46,47,48)(H2,51,52,53,54)/t27-,28-,31-,32-,40+,41-/m1/s1
• InChIKey: ZJYXMBJETCUPPK-ZZUFJTCKSA-N
• XLogP: -2.30
• TPSA: 457.25 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.07
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-3-amino-4-[2-[9-[(3R,4R,5R)-5-[(2-aminobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-3-yl]-2-[2-(aminomethyl)anilino]purin-6-yl]hydrazinyl]-4-(6-aminopurin-9-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate?

The IUPAC name of [(2S,3S,4S)-3-amino-4-[2-[9-[(3R,4R,5R)-5-[(2-aminobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-3-yl]-2-[2-(aminomethyl)anilino]purin-6-yl]hydrazinyl]-4-(6-aminopurin-9-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate (CID 145288602) is [(2S,3S,4S)-3-amino-4-[2-[9-[(3R,4R,5R)-5-[(2-aminobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-3-yl]-2-[2-(aminomethyl)anilino]purin-6-yl]hydrazinyl]-4-(6-aminopurin-9-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate.

What is the SMILES notation for [(2S,3S,4S)-3-amino-4-[2-[9-[(3R,4R,5R)-5-[(2-aminobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-3-yl]-2-[2-(aminomethyl)anilino]purin-6-yl]hydrazinyl]-4-(6-aminopurin-9-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate?

The canonical SMILES for [(2S,3S,4S)-3-amino-4-[2-[9-[(3R,4R,5R)-5-[(2-aminobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-3-yl]-2-[2-(aminomethyl)anilino]purin-6-yl]hydrazinyl]-4-(6-aminopurin-9-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate is NCc1ccccc1Nc1nc(NN[C@]2(n3cnc4c(N)ncnc43)CO[C@H](COS(=O)(=O)NC(=O)c3ccccc3N)[C@H]2N)c2ncn([C@@]3(O)CO[C@H](COS(=O)(=O)NC(=O)c4ccccc4N)[C@H]3O)c2n1.

What is the InChIKey of [(2S,3S,4S)-3-amino-4-[2-[9-[(3R,4R,5R)-5-[(2-aminobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-3-yl]-2-[2-(aminomethyl)anilino]purin-6-yl]hydrazinyl]-4-(6-aminopurin-9-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate?

The InChIKey is ZJYXMBJETCUPPK-ZZUFJTCKSA-N. The full InChI is InChI=1S/C41H46N18O12S2/c42-13-21-7-1-6-12-26(21)51-39-52-34(30-36(53-39)59(20-50-30)41(63)17-69-28(32(41)60)15-71-73(66,67)56-38(62)23-9-3-5-11-25(23)44)54-57-40(58-19-49-29-33(46)47-18-48-35(29)58)16-68-27(31(40)45)14-70-72(64,65)55-37(61)22-8-2-4-10-24(22)43/h1-12,18-20,27-28,31-32,57,60,63H,13-17,42-45H2,(H,55,61)(H,56,62)(H2,46,47,48)(H2,51,52,53,54)/t27-,28-,31-,32-,40+,41-/m1/s1.

What are the key properties of [(2S,3S,4S)-3-amino-4-[2-[9-[(3R,4R,5R)-5-[(2-aminobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-3-yl]-2-[2-(aminomethyl)anilino]purin-6-yl]hydrazinyl]-4-(6-aminopurin-9-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate?

[(2S,3S,4S)-3-amino-4-[2-[9-[(3R,4R,5R)-5-[(2-aminobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-3-yl]-2-[2-(aminomethyl)anilino]purin-6-yl]hydrazinyl]-4-(6-aminopurin-9-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate has a molecular weight of 1047.07 g/mol, XLogP of -2.30, 18 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S)-3-amino-4-[2-[9-[(3R,4R,5R)-5-[(2-aminobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-3-yl]-2-[2-(aminomethyl)anilino]purin-6-yl]hydrazinyl]-4-(6-aminopurin-9-yl)oxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate is sourced from PubChem (CID 145288602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).