1-[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-hydrazinylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone

C13H19N7O4 — CID 58178638

IUPAC1-[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-hydrazinylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
SMILESCCNc1nc(NN)nc2c1ncn2[C@@H]1O[C@H](C(C)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H19N7O4/c1-3-15-10-6-11(18-13(17-10)19-14)20(4-16-6)12-8(23)7(22)9(24-12)5(2)21/h4,7-9,12,22-23H,3,14H2,1-2H3,(H2,15,17,18,19)/t7-,8+,9+,12+/m0/s1
InChIKeyLBBWIZYKQFEKCD-FNOROQBZSA-N
MW337.34 g/mol
LogP-1.25
Rot. Bonds5

About 1-[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-hydrazinylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone

1-[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-hydrazinylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone (PubChem CID 58178638) has the molecular formula C13H19N7O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-hydrazinylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-hydrazinylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
PubChem CID58178638
Molecular FormulaC13H19N7O4
Molecular Weight337.34 g/mol
Exact Mass337.15
IUPAC Name1-[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-hydrazinylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
SMILESCCNc1nc(NN)nc2c1ncn2[C@@H]1O[C@H](C(C)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H19N7O4/c1-3-15-10-6-11(18-13(17-10)19-14)20(4-16-6)12-8(23)7(22)9(24-12)5(2)21/h4,7-9,12,22-23H,3,14H2,1-2H3,(H2,15,17,18,19)/t7-,8+,9+,12+/m0/s1
InChIKeyLBBWIZYKQFEKCD-FNOROQBZSA-N
XLogP-1.25
TPSA160.44 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.34
LogP ≤ 5-1.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3S,4R,5R)-5-[6-amino-2-(2-methylidenehydrazinyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
CID 58178631
1-[(2S,3S,4R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethanone
CID 59760575
(2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 58085640
(2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[(2E)-2-(3-methylbutylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
CID 58085629
(2R,3R,4S,5R)-2-[2,6-bis(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121008398
(2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639912
(2S,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58085636
(2R,5S)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
CID 69415341
1-[(2S,3S,4R,5R)-5-[6-amino-2-[2-(2H-pyran-5-ylidenemethyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
CID 123418727
(2S,3S,4R,5R)-5-[2-[2-(diaminomethylideneamino)ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639690
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-hydrazinylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone?
The IUPAC name of 1-[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-hydrazinylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone (CID 58178638) is 1-[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-hydrazinylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-hydrazinylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-hydrazinylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone is CCNc1nc(NN)nc2c1ncn2[C@@H]1O[C@H](C(C)=O)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-hydrazinylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone?
The InChIKey is LBBWIZYKQFEKCD-FNOROQBZSA-N. The full InChI is InChI=1S/C13H19N7O4/c1-3-15-10-6-11(18-13(17-10)19-14)20(4-16-6)12-8(23)7(22)9(24-12)5(2)21/h4,7-9,12,22-23H,3,14H2,1-2H3,(H2,15,17,18,19)/t7-,8+,9+,12+/m0/s1.
What are the key properties of 1-[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-hydrazinylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone?
1-[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-hydrazinylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone has a molecular weight of 337.34 g/mol, XLogP of -1.25, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-hydrazinylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone is sourced from PubChem (CID 58178638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).