[[(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

C13H20N7O13P3 — CID 162640846

IUPAC[[(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
SMILES[N-]=[N+]=NCO[C@H]1C[C@H](n2cc(C#CCN)c(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C13H20N7O13P3/c14-3-1-2-8-5-20(13(21)18-12(8)15)11-4-9(29-7-17-19-16)10(31-11)6-30-35(25,26)33-36(27,28)32-34(22,23)24/h5,9-11H,3-4,6-7,14H2,(H,25,26)(H,27,28)(H2,15,18,21)(H2,22,23,24)/t9-,10+,11+/m0/s1
InChIKeySHCGONLEPWBTFI-HBNTYKKESA-N
MW575.26 g/mol
LogP-0.58
Rot. Bonds11

About [[(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

[[(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 (PubChem CID 162640846) has the molecular formula C13H20N7O13P3 and a molecular weight of 575.26 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID162640846
Molecular FormulaC13H20N7O13P3
Molecular Weight575.26 g/mol
Exact Mass575.03
IUPAC Name[[(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
SMILES[N-]=[N+]=NCO[C@H]1C[C@H](n2cc(C#CCN)c(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C13H20N7O13P3/c14-3-1-2-8-5-20(13(21)18-12(8)15)11-4-9(29-7-17-19-16)10(31-11)6-30-35(25,26)33-36(27,28)32-34(22,23)24/h5,9-11H,3-4,6-7,14H2,(H,25,26)(H,27,28)(H2,15,18,21)(H2,22,23,24)/t9-,10+,11+/m0/s1
InChIKeySHCGONLEPWBTFI-HBNTYKKESA-N
XLogP-0.58
TPSA313.97 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500575.26
LogP ≤ 5-0.58
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[[5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172875164
[[(2R,3R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171418236
[[(2R,5R)-5-[4-amino-5-[3-(methylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite;trihydrate
CID 163531169
[[5-[4-amino-5-[2-(4-ethynylphenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 139033227
[[5-(4-amino-5-hex-1-ynyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 146204000
[(2S,3S,5S)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 176808443
methyl N-[3-[4-amino-1-[(2R,4R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]carbamate
CID 160659514
[[(2R,3S,5R)-5-[4-amino-5-[4-(tert-butyldisulfanyl)but-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11285124
[[(2R,3S,5R)-5-[4-amino-5-[3-(4-amino-2-oxopyrimidin-1-yl)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 132599536
[[(2R,3R,5R)-5-[2-amino-5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 140914273
[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
CID 175677676
[[5-[4-amino-2-oxo-5-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123641864

Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is [N-]=[N+]=NCO[C@H]1C[C@H](n2cc(C#CCN)c(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [[(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?
The InChIKey is SHCGONLEPWBTFI-HBNTYKKESA-N. The full InChI is InChI=1S/C13H20N7O13P3/c14-3-1-2-8-5-20(13(21)18-12(8)15)11-4-9(29-7-17-19-16)10(31-11)6-30-35(25,26)33-36(27,28)32-34(22,23)24/h5,9-11H,3-4,6-7,14H2,(H,25,26)(H,27,28)(H2,15,18,21)(H2,22,23,24)/t9-,10+,11+/m0/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 575.26 g/mol, XLogP of -0.58, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 162640846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).