[(2R,3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-carbamoyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium

C11H16N7O4+ — CID 159895158

IUPAC[(2R,3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-carbamoyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium
SMILESC=C1N=C(N)C=CN1[C@@H]1O[C@@](CO)(N=[N+]=N)[C@@H](O)[C@@H]1C(N)=O
InChIInChI=1S/C11H15N7O4/c1-5-15-6(12)2-3-18(5)10-7(9(13)21)8(20)11(4-19,22-10)16-17-14/h2-3,7-8,10,14,19-20H,1,4H2,(H3-,12,13,15,21)/p+1/t7-,8+,10-,11-/m1/s1
InChIKeyJYXNMCYZCQREKR-JZSSXWJLSA-O
MW310.29 g/mol
LogP-2.30
Rot. Bonds4

About [(2R,3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-carbamoyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium

[(2R,3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-carbamoyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium (PubChem CID 159895158) has the molecular formula C11H16N7O4+ and a molecular weight of 310.29 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-carbamoyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-carbamoyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium
PubChem CID159895158
Molecular FormulaC11H16N7O4+
Molecular Weight310.29 g/mol
Exact Mass310.13
IUPAC Name[(2R,3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-carbamoyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium
SMILESC=C1N=C(N)C=CN1[C@@H]1O[C@@](CO)(N=[N+]=N)[C@@H](O)[C@@H]1C(N)=O
InChIInChI=1S/C11H15N7O4/c1-5-15-6(12)2-3-18(5)10-7(9(13)21)8(20)11(4-19,22-10)16-17-14/h2-3,7-8,10,14,19-20H,1,4H2,(H3-,12,13,15,21)/p+1/t7-,8+,10-,11-/m1/s1
InChIKeyJYXNMCYZCQREKR-JZSSXWJLSA-O
XLogP-2.30
TPSA184.71 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 5-2.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 126759294
(3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2,2-bis(hydroxymethyl)-4-methyloxolan-3-ol;(3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 159897711
(5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 157058662
(2R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol;(2R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;(2R,3S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane
CID 160989924
(3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol
CID 90275968
(2R,3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-(difluoromethyl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;(2R,3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethynyl-4-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol;(2R,3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethynyl-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-3-ol
CID 159104674
[(2R,3S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]imino-iminoazanium
CID 158228192
(3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methyloxolan-3-ol
CID 90275967
[(2S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methanol
CID 118682794
(2R,3R,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]oxolane-3,4-diol
CID 159232284
[[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(bromomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121430179
[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]imino-iminoazanium
CID 147852149

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-carbamoyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium?
The IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-carbamoyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium (CID 159895158) is [(2R,3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-carbamoyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-carbamoyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium?
The canonical SMILES for [(2R,3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-carbamoyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium is C=C1N=C(N)C=CN1[C@@H]1O[C@@](CO)(N=[N+]=N)[C@@H](O)[C@@H]1C(N)=O.
What is the InChIKey of [(2R,3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-carbamoyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium?
The InChIKey is JYXNMCYZCQREKR-JZSSXWJLSA-O. The full InChI is InChI=1S/C11H15N7O4/c1-5-15-6(12)2-3-18(5)10-7(9(13)21)8(20)11(4-19,22-10)16-17-14/h2-3,7-8,10,14,19-20H,1,4H2,(H3-,12,13,15,21)/p+1/t7-,8+,10-,11-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-carbamoyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium?
[(2R,3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-carbamoyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium has a molecular weight of 310.29 g/mol, XLogP of -2.30, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-carbamoyl-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]imino-iminoazanium is sourced from PubChem (CID 159895158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).