1-[(2S,3S,4R,5R)-5-[6-amino-2-(2-methylidenehydrazinyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone

C12H15N7O4 — CID 58178631

IUPAC1-[(2S,3S,4R,5R)-5-[6-amino-2-(2-methylidenehydrazinyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
SMILESC=NNc1nc(N)c2ncn([C@@H]3O[C@H](C(C)=O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C12H15N7O4/c1-4(20)8-6(21)7(22)11(23-8)19-3-15-5-9(13)16-12(18-14-2)17-10(5)19/h3,6-8,11,21-22H,2H2,1H3,(H3,13,16,17,18)/t6-,7+,8+,11+/m0/s1
InChIKeyJIVLCLOXMTXYGJ-PRKAOEEVSA-N
MW321.30 g/mol
LogP-1.36
Rot. Bonds4

About 1-[(2S,3S,4R,5R)-5-[6-amino-2-(2-methylidenehydrazinyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone

1-[(2S,3S,4R,5R)-5-[6-amino-2-(2-methylidenehydrazinyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone (PubChem CID 58178631) has the molecular formula C12H15N7O4 and a molecular weight of 321.30 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5R)-5-[6-amino-2-(2-methylidenehydrazinyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,4R,5R)-5-[6-amino-2-(2-methylidenehydrazinyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
PubChem CID58178631
Molecular FormulaC12H15N7O4
Molecular Weight321.30 g/mol
Exact Mass321.12
IUPAC Name1-[(2S,3S,4R,5R)-5-[6-amino-2-(2-methylidenehydrazinyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
SMILESC=NNc1nc(N)c2ncn([C@@H]3O[C@H](C(C)=O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C12H15N7O4/c1-4(20)8-6(21)7(22)11(23-8)19-3-15-5-9(13)16-12(18-14-2)17-10(5)19/h3,6-8,11,21-22H,2H2,1H3,(H3,13,16,17,18)/t6-,7+,8+,11+/m0/s1
InChIKeyJIVLCLOXMTXYGJ-PRKAOEEVSA-N
XLogP-1.36
TPSA160.77 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.30
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3S,4R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethanone
CID 59760575
1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[(4,5-dimethylfuran-2-yl)methylidene]hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
CID 58178621
1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
CID 58178620
1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
CID 58178610
1-[(2S,3S,4R,5R)-5-[6-(ethylamino)-2-hydrazinylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
CID 58178638
(3R,4S,5R)-2-[6-amino-2-(2-propan-2-ylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876626
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,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 89169431
(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
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(2S,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58085636

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5R)-5-[6-amino-2-(2-methylidenehydrazinyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone?
The IUPAC name of 1-[(2S,3S,4R,5R)-5-[6-amino-2-(2-methylidenehydrazinyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone (CID 58178631) is 1-[(2S,3S,4R,5R)-5-[6-amino-2-(2-methylidenehydrazinyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,4R,5R)-5-[6-amino-2-(2-methylidenehydrazinyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,4R,5R)-5-[6-amino-2-(2-methylidenehydrazinyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone is C=NNc1nc(N)c2ncn([C@@H]3O[C@H](C(C)=O)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of 1-[(2S,3S,4R,5R)-5-[6-amino-2-(2-methylidenehydrazinyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone?
The InChIKey is JIVLCLOXMTXYGJ-PRKAOEEVSA-N. The full InChI is InChI=1S/C12H15N7O4/c1-4(20)8-6(21)7(22)11(23-8)19-3-15-5-9(13)16-12(18-14-2)17-10(5)19/h3,6-8,11,21-22H,2H2,1H3,(H3,13,16,17,18)/t6-,7+,8+,11+/m0/s1.
What are the key properties of 1-[(2S,3S,4R,5R)-5-[6-amino-2-(2-methylidenehydrazinyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone?
1-[(2S,3S,4R,5R)-5-[6-amino-2-(2-methylidenehydrazinyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone has a molecular weight of 321.30 g/mol, XLogP of -1.36, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5R)-5-[6-amino-2-(2-methylidenehydrazinyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone is sourced from PubChem (CID 58178631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).