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

C17H21N7O5 — CID 123418727

IUPAC1-[(2S,3S,4R,5R)-5-[6-amino-2-[2-(2H-pyran-5-ylidenemethyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
SMILESCC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NNC=C4C=CCOC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H21N7O5/c1-8(25)13-11(26)12(27)16(29-13)24-7-19-10-14(18)21-17(22-15(10)24)23-20-5-9-3-2-4-28-6-9/h2-3,5,7,11-13,16,20,26-27H,4,6H2,1H3,(H3,18,21,22,23)/t11-,12+,13+,16+/m0/s1
InChIKeyNKUXMCXSRHNBDZ-VPWBDBDCSA-N
MW403.40 g/mol
LogP-1.00
Rot. Bonds5

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

1-[(2S,3S,4R,5R)-5-[6-amino-2-[2-(2H-pyran-5-ylidenemethyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone (PubChem CID 123418727) has the molecular formula C17H21N7O5 and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5R)-5-[6-amino-2-[2-(2H-pyran-5-ylidenemethyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,4R,5R)-5-[6-amino-2-[2-(2H-pyran-5-ylidenemethyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
PubChem CID123418727
Molecular FormulaC17H21N7O5
Molecular Weight403.40 g/mol
Exact Mass403.16
IUPAC Name1-[(2S,3S,4R,5R)-5-[6-amino-2-[2-(2H-pyran-5-ylidenemethyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
SMILESCC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NNC=C4C=CCOC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H21N7O5/c1-8(25)13-11(26)12(27)16(29-13)24-7-19-10-14(18)21-17(22-15(10)24)23-20-5-9-3-2-4-28-6-9/h2-3,5,7,11-13,16,20,26-27H,4,6H2,1H3,(H3,18,21,22,23)/t11-,12+,13+,16+/m0/s1
InChIKeyNKUXMCXSRHNBDZ-VPWBDBDCSA-N
XLogP-1.00
TPSA169.67 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 5-1.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[(2S,3S,4R,5R)-5-[6-amino-2-[2-(2H-pyran-5-ylidenemethyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone with MolForge

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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
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
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
(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
(3R,4S,5R)-2-[6-amino-2-(2-propan-2-ylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876626
(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-(2H-pyran-5-ylidenemethyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone?
The IUPAC name of 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) is 1-[(2S,3S,4R,5R)-5-[6-amino-2-[2-(2H-pyran-5-ylidenemethyl)hydrazinyl]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-(2H-pyran-5-ylidenemethyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,4R,5R)-5-[6-amino-2-[2-(2H-pyran-5-ylidenemethyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone is CC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NNC=C4C=CCOC4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2S,3S,4R,5R)-5-[6-amino-2-[2-(2H-pyran-5-ylidenemethyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone?
The InChIKey is NKUXMCXSRHNBDZ-VPWBDBDCSA-N. The full InChI is InChI=1S/C17H21N7O5/c1-8(25)13-11(26)12(27)16(29-13)24-7-19-10-14(18)21-17(22-15(10)24)23-20-5-9-3-2-4-28-6-9/h2-3,5,7,11-13,16,20,26-27H,4,6H2,1H3,(H3,18,21,22,23)/t11-,12+,13+,16+/m0/s1.
What are the key properties of 1-[(2S,3S,4R,5R)-5-[6-amino-2-[2-(2H-pyran-5-ylidenemethyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone?
1-[(2S,3S,4R,5R)-5-[6-amino-2-[2-(2H-pyran-5-ylidenemethyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone has a molecular weight of 403.40 g/mol, XLogP of -1.00, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5R)-5-[6-amino-2-[2-(2H-pyran-5-ylidenemethyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone is sourced from PubChem (CID 123418727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).