[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylimino-iminoazanium

C10H13N8O4+ — CID 135788877

IUPAC[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylimino-iminoazanium
SMILESN=[N+]=NCC1OC(n2cnc3c(=O)[nH]c(N)nc32)C(O)C1O
InChIInChI=1S/C10H12N8O4/c11-10-15-7-4(8(21)16-10)13-2-18(7)9-6(20)5(19)3(22-9)1-14-17-12/h2-3,5-6,9,12,19-20H,1H2,(H2-,11,15,16,21)/p+1
InChIKeyVCIIAGTUEUFWIG-UHFFFAOYSA-O
MW309.27 g/mol
LogP-2.13
Rot. Bonds3

About [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylimino-iminoazanium

[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylimino-iminoazanium (PubChem CID 135788877) has the molecular formula C10H13N8O4+ and a molecular weight of 309.27 g/mol. Its IUPAC name is [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylimino-iminoazanium.

Molecular Properties

Compound Name[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylimino-iminoazanium
PubChem CID135788877
Molecular FormulaC10H13N8O4+
Molecular Weight309.27 g/mol
Exact Mass309.11
IUPAC Name[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylimino-iminoazanium
SMILESN=[N+]=NCC1OC(n2cnc3c(=O)[nH]c(N)nc32)C(O)C1O
InChIInChI=1S/C10H12N8O4/c11-10-15-7-4(8(21)16-10)13-2-18(7)9-6(20)5(19)3(22-9)1-14-17-12/h2-3,5-6,9,12,19-20H,1H2,(H2-,11,15,16,21)/p+1
InChIKeyVCIIAGTUEUFWIG-UHFFFAOYSA-O
XLogP-2.13
TPSA189.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 5-2.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136930563
2-amino-9-[(2R,4R,5R)-5-(hydrazinylmethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136663933
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid
CID 136734354
2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one
CID 137081388
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
bis(2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one);carbon monoxide;ruthenium(2+);dichloride
CID 135466942
2-amino-9-[(2R,3R,4S,5S)-4-(azidomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928993
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 135460969
[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 136752831
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 137148910
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944

Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylimino-iminoazanium?
The IUPAC name of [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylimino-iminoazanium (CID 135788877) is [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylimino-iminoazanium.
What is the SMILES notation for [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylimino-iminoazanium?
The canonical SMILES for [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylimino-iminoazanium is N=[N+]=NCC1OC(n2cnc3c(=O)[nH]c(N)nc32)C(O)C1O.
What is the InChIKey of [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylimino-iminoazanium?
The InChIKey is VCIIAGTUEUFWIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12N8O4/c11-10-15-7-4(8(21)16-10)13-2-18(7)9-6(20)5(19)3(22-9)1-14-17-12/h2-3,5-6,9,12,19-20H,1H2,(H2-,11,15,16,21)/p+1.
What are the key properties of [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylimino-iminoazanium?
[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylimino-iminoazanium has a molecular weight of 309.27 g/mol, XLogP of -2.13, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylimino-iminoazanium is sourced from PubChem (CID 135788877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).