[(2S,3R,4S,5S)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-[[(2R,5S)-2-(4-aminobutyl)-5-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate

C41H69N11O16 — CID 159239180

IUPAC[(2S,3R,4S,5S)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-[[(2R,5S)-2-(4-aminobutyl)-5-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate
SMILESC=CCn1c(=O)n([C@H]2O[C@@H](COC(=O)N(C)CCNC(=O)[C@H](CCCCN)CC(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)NN)C(C)C)[C@H](O)[C@@H]2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C41H69N11O16/c1-5-11-51-32-35(47-39(43)48-37(32)59)52(40(51)60)38-34(57)33(56)28(68-38)22-67-41(61)50(4)12-10-45-36(58)26(8-6-7-9-42)21-27(53)31(25(2)3)46-29(54)23-65-19-17-63-15-13-62-14-16-64-18-20-66-24-30(55)49-44/h5,25-26,28,31,33-34,38,56-57H,1,6-24,42,44H2,2-4H3,(H,45,58)(H,46,54)(H,49,55)(H3,43,47,48,59)/t26-,28+,31+,33+,34+,38+/m1/s1
InChIKeyYJZYGKWDZKAHHE-ILCVIAJCSA-N
MW972.06 g/mol
LogP-3.62
Rot. Bonds34

About [(2S,3R,4S,5S)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-[[(2R,5S)-2-(4-aminobutyl)-5-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate

[(2S,3R,4S,5S)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-[[(2R,5S)-2-(4-aminobutyl)-5-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 159239180) has the molecular formula C41H69N11O16 and a molecular weight of 972.06 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-[[(2R,5S)-2-(4-aminobutyl)-5-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-[[(2R,5S)-2-(4-aminobutyl)-5-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate
PubChem CID159239180
Molecular FormulaC41H69N11O16
Molecular Weight972.06 g/mol
Exact Mass971.49
IUPAC Name[(2S,3R,4S,5S)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-[[(2R,5S)-2-(4-aminobutyl)-5-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate
SMILESC=CCn1c(=O)n([C@H]2O[C@@H](COC(=O)N(C)CCNC(=O)[C@H](CCCCN)CC(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)NN)C(C)C)[C@H](O)[C@@H]2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C41H69N11O16/c1-5-11-51-32-35(47-39(43)48-37(32)59)52(40(51)60)38-34(57)33(56)28(68-38)22-67-41(61)50(4)12-10-45-36(58)26(8-6-7-9-42)21-27(53)31(25(2)3)46-29(54)23-65-19-17-63-15-13-62-14-16-64-18-20-66-24-30(55)49-44/h5,25-26,28,31,33-34,38,56-57H,1,6-24,42,44H2,2-4H3,(H,45,58)(H,46,54)(H,49,55)(H3,43,47,48,59)/t26-,28+,31+,33+,34+,38+/m1/s1
InChIKeyYJZYGKWDZKAHHE-ILCVIAJCSA-N
XLogP-3.62
TPSA380.49 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds34
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.06
LogP ≤ 5-3.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5S)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-[[(2R,5S)-2-(4-aminobutyl)-5-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

2-[[4-(2-amino-6,8-dioxo-7-prop-2-enyl-2,3-dihydro-1H-purin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methoxy]ethyl N-[2-[[6-amino-2-[[2-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]ethyl]-N-methylcarbamate
CID 123918727
2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione
CID 153027303
[(2R,3R,4R,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-hydrazinylpyridine-3-carboxylate
CID 136645113
(2R,5S)-N-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-4-(2-methyl-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxoheptanamide
CID 159737324
6-amino-N-[3-[4-(2-amino-6,8-dioxo-7-prop-2-enyl-2,3-dihydro-1H-purin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phenyl]-2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]hexanamide
CID 123957844
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[3-(dimethylamino)propyl]-1H-purine-6,8-dione
CID 135531219
methyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate
CID 176652613
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2-dimethylpropyl)-1H-purine-6,8-dione
CID 169281149
2-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide
CID 170151722
[4-[[(2R,5S)-2-(4-aminobutyl)-5-[[2-(2-ethoxyethoxy)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate;[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] N-[2-[[4-[[(2R,5S)-2-(4-aminobutyl)-5-[(2-ethoxyacetyl)amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;bis(2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetohydrazide);2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetohydrazide
CID 159273977
2-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetic acid
CID 135980129
[(2S,5R)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl 2-acetyloxy-2-methylpropanoate
CID 135546146

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-[[(2R,5S)-2-(4-aminobutyl)-5-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of [(2S,3R,4S,5S)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-[[(2R,5S)-2-(4-aminobutyl)-5-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate (CID 159239180) is [(2S,3R,4S,5S)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-[[(2R,5S)-2-(4-aminobutyl)-5-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for [(2S,3R,4S,5S)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-[[(2R,5S)-2-(4-aminobutyl)-5-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for [(2S,3R,4S,5S)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-[[(2R,5S)-2-(4-aminobutyl)-5-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate is C=CCn1c(=O)n([C@H]2O[C@@H](COC(=O)N(C)CCNC(=O)[C@H](CCCCN)CC(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)NN)C(C)C)[C@H](O)[C@@H]2O)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of [(2S,3R,4S,5S)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-[[(2R,5S)-2-(4-aminobutyl)-5-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is YJZYGKWDZKAHHE-ILCVIAJCSA-N. The full InChI is InChI=1S/C41H69N11O16/c1-5-11-51-32-35(47-39(43)48-37(32)59)52(40(51)60)38-34(57)33(56)28(68-38)22-67-41(61)50(4)12-10-45-36(58)26(8-6-7-9-42)21-27(53)31(25(2)3)46-29(54)23-65-19-17-63-15-13-62-14-16-64-18-20-66-24-30(55)49-44/h5,25-26,28,31,33-34,38,56-57H,1,6-24,42,44H2,2-4H3,(H,45,58)(H,46,54)(H,49,55)(H3,43,47,48,59)/t26-,28+,31+,33+,34+,38+/m1/s1.
What are the key properties of [(2S,3R,4S,5S)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-[[(2R,5S)-2-(4-aminobutyl)-5-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate?
[(2S,3R,4S,5S)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-[[(2R,5S)-2-(4-aminobutyl)-5-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 972.06 g/mol, XLogP of -3.62, 34 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-5-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-[[(2R,5S)-2-(4-aminobutyl)-5-[[2-[2-[2-[2-[2-(2-hydrazinyl-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 159239180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).