[[(2R,3S,5R)-3-aminoperoxy-5-[4-(2-diazohydrazinyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C9H16N7O14P3 — CID 138611382

IUPAC[[(2R,3S,5R)-3-aminoperoxy-5-[4-(2-diazohydrazinyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[N-]=[N+]=NNc1ccn([C@H]2C[C@H](OON)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIInChI=1S/C9H16N7O14P3/c10-14-15-13-7-1-2-16(9(17)12-7)8-3-5(27-28-11)6(26-8)4-25-32(21,22)30-33(23,24)29-31(18,19)20/h1-2,5-6,8H,3-4,11H2,(H,21,22)(H,23,24)(H,12,13,17)(H2,18,19,20)/t5-,6+,8+/m0/s1
InChIKeyCOHWEBHUOKEYCG-SHYZEUOFSA-N
MW539.18 g/mol
LogP-0.30
Rot. Bonds12

About [[(2R,3S,5R)-3-aminoperoxy-5-[4-(2-diazohydrazinyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-3-aminoperoxy-5-[4-(2-diazohydrazinyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 138611382) has the molecular formula C9H16N7O14P3 and a molecular weight of 539.18 g/mol. Its IUPAC name is [[(2R,3S,5R)-3-aminoperoxy-5-[4-(2-diazohydrazinyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,5R)-3-aminoperoxy-5-[4-(2-diazohydrazinyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID138611382
Molecular FormulaC9H16N7O14P3
Molecular Weight539.18 g/mol
Exact Mass539.00
IUPAC Name[[(2R,3S,5R)-3-aminoperoxy-5-[4-(2-diazohydrazinyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[N-]=[N+]=NNc1ccn([C@H]2C[C@H](OON)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIInChI=1S/C9H16N7O14P3/c10-14-15-13-7-1-2-16(9(17)12-7)8-3-5(27-28-11)6(26-8)4-25-32(21,22)30-33(23,24)29-31(18,19)20/h1-2,5-6,8H,3-4,11H2,(H,21,22)(H,23,24)(H,12,13,17)(H2,18,19,20)/t5-,6+,8+/m0/s1
InChIKeyCOHWEBHUOKEYCG-SHYZEUOFSA-N
XLogP-0.30
TPSA309.21 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500539.18
LogP ≤ 5-0.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[[(2R,3S,5R)-5-[4-(ethylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 102439180
[[5-(4-aminooxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170014744
[[(3R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174005573
tetrasodium;tris((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate);(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate
CID 71773956
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl](2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172874092
[(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate
CID 174003523
[[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 162640846
[[5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172875164
benzyl N-[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy(phenylmethoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 89327375
[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 171380193
[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(1R)-1-azidoethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 167672194
[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 503022

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-3-aminoperoxy-5-[4-(2-diazohydrazinyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,5R)-3-aminoperoxy-5-[4-(2-diazohydrazinyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 138611382) is [[(2R,3S,5R)-3-aminoperoxy-5-[4-(2-diazohydrazinyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,5R)-3-aminoperoxy-5-[4-(2-diazohydrazinyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,5R)-3-aminoperoxy-5-[4-(2-diazohydrazinyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [N-]=[N+]=NNc1ccn([C@H]2C[C@H](OON)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.
What is the InChIKey of [[(2R,3S,5R)-3-aminoperoxy-5-[4-(2-diazohydrazinyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is COHWEBHUOKEYCG-SHYZEUOFSA-N. The full InChI is InChI=1S/C9H16N7O14P3/c10-14-15-13-7-1-2-16(9(17)12-7)8-3-5(27-28-11)6(26-8)4-25-32(21,22)30-33(23,24)29-31(18,19)20/h1-2,5-6,8H,3-4,11H2,(H,21,22)(H,23,24)(H,12,13,17)(H2,18,19,20)/t5-,6+,8+/m0/s1.
What are the key properties of [[(2R,3S,5R)-3-aminoperoxy-5-[4-(2-diazohydrazinyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,5R)-3-aminoperoxy-5-[4-(2-diazohydrazinyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 539.18 g/mol, XLogP of -0.30, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,5R)-3-aminoperoxy-5-[4-(2-diazohydrazinyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 138611382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).