[4-[[2-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium

C17H19N8O6- — CID 163167190

IUPAC[4-[[2-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
SMILESNc1ncnc2c1nc(NNC=C1C=CC(=[N+]([O-])[O-])C=C1)n2C1OC(CO)C(O)C1O
InChIInChI=1S/C17H19N8O6/c18-14-11-15(20-7-19-14)24(16-13(28)12(27)10(6-26)31-16)17(22-11)23-21-5-8-1-3-9(4-2-8)25(29)30/h1-5,7,10,12-13,16,21,26-28H,6H2,(H3-,18,19,20,22,23,29,30)/q-1
InChIKeyVVWZCKBZWMAITG-UHFFFAOYSA-N
MW431.39 g/mol
LogP-1.60
Rot. Bonds5

About [4-[[2-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium

[4-[[2-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium (PubChem CID 163167190) has the molecular formula C17H19N8O6- and a molecular weight of 431.39 g/mol. Its IUPAC name is [4-[[2-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium.

Molecular Properties

Compound Name[4-[[2-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
PubChem CID163167190
Molecular FormulaC17H19N8O6-
Molecular Weight431.39 g/mol
Exact Mass431.14
IUPAC Name[4-[[2-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
SMILESNc1ncnc2c1nc(NNC=C1C=CC(=[N+]([O-])[O-])C=C1)n2C1OC(CO)C(O)C1O
InChIInChI=1S/C17H19N8O6/c18-14-11-15(20-7-19-14)24(16-13(28)12(27)10(6-26)31-16)17(22-11)23-21-5-8-1-3-9(4-2-8)25(29)30/h1-5,7,10,12-13,16,21,26-28H,6H2,(H3-,18,19,20,22,23,29,30)/q-1
InChIKeyVVWZCKBZWMAITG-UHFFFAOYSA-N
XLogP-1.60
TPSA212.73 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500431.39
LogP ≤ 5-1.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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

(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
(2R,3R,4S,5R)-2-[6-amino-8-(2-aminoethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15217086
(2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57098518
(2S,3S,4R,5S)-2-[6-amino-8-(2-methylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 2815807
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
(2R,3R,4S,5R)-2-[6-amino-8-[(2-methylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737953
(2R,3R,4S,5R)-2-(6-amino-8-cyclopentylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54375008
(2R,3R,4S,5R)-2-[6-amino-8-[(4-methylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737955
2-[6-amino-8-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 4599830
(2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 73054661
(2R,3R,4S,5R)-2-[6-amino-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 136783647

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
The IUPAC name of [4-[[2-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium (CID 163167190) is [4-[[2-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium.
What is the SMILES notation for [4-[[2-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
The canonical SMILES for [4-[[2-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium is Nc1ncnc2c1nc(NNC=C1C=CC(=[N+]([O-])[O-])C=C1)n2C1OC(CO)C(O)C1O.
What is the InChIKey of [4-[[2-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
The InChIKey is VVWZCKBZWMAITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N8O6/c18-14-11-15(20-7-19-14)24(16-13(28)12(27)10(6-26)31-16)17(22-11)23-21-5-8-1-3-9(4-2-8)25(29)30/h1-5,7,10,12-13,16,21,26-28H,6H2,(H3-,18,19,20,22,23,29,30)/q-1.
What are the key properties of [4-[[2-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
[4-[[2-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium has a molecular weight of 431.39 g/mol, XLogP of -1.60, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium is sourced from PubChem (CID 163167190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).