[5-[4-amino-2-oxo-5-[3-(4-oxopentanoylamino)prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C16H23N4O16P3 — CID 10167999

IUPAC[5-[4-amino-2-oxo-5-[3-(4-oxopentanoylamino)prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESCC(=O)CCC(=O)NCC#Cc1cn(C2CC(O)C(OOP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N
InChIInChI=1S/C16H23N4O16P3/c1-9(21)4-5-12(23)18-6-2-3-10-8-20(16(24)19-14(10)17)13-7-11(22)15(32-13)33-34-38(28,29)36-39(30,31)35-37(25,26)27/h8,11,13,15,22H,4-7H2,1H3,(H,18,23)(H,28,29)(H,30,31)(H2,17,19,24)(H2,25,26,27)
InChIKeyUQFUJZMASVGBSY-UHFFFAOYSA-N
MW620.29 g/mol
LogP-1.46
Rot. Bonds12

About [5-[4-amino-2-oxo-5-[3-(4-oxopentanoylamino)prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[5-[4-amino-2-oxo-5-[3-(4-oxopentanoylamino)prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 10167999) has the molecular formula C16H23N4O16P3 and a molecular weight of 620.29 g/mol. Its IUPAC name is [5-[4-amino-2-oxo-5-[3-(4-oxopentanoylamino)prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[5-[4-amino-2-oxo-5-[3-(4-oxopentanoylamino)prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID10167999
Molecular FormulaC16H23N4O16P3
Molecular Weight620.29 g/mol
Exact Mass620.03
IUPAC Name[5-[4-amino-2-oxo-5-[3-(4-oxopentanoylamino)prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESCC(=O)CCC(=O)NCC#Cc1cn(C2CC(O)C(OOP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N
InChIInChI=1S/C16H23N4O16P3/c1-9(21)4-5-12(23)18-6-2-3-10-8-20(16(24)19-14(10)17)13-7-11(22)15(32-13)33-34-38(28,29)36-39(30,31)35-37(25,26)27/h8,11,13,15,22H,4-7H2,1H3,(H,18,23)(H,28,29)(H,30,31)(H2,17,19,24)(H2,25,26,27)
InChIKeyUQFUJZMASVGBSY-UHFFFAOYSA-N
XLogP-1.46
TPSA305.59 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.29
LogP ≤ 5-1.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 10233303
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-[3-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 176519170
[[5-(4-amino-5-hex-1-ynyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 146204000
[[(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
[[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
[[(2S,5R)-5-[5-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487802
[[(2S,5R)-5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487847
tert-butyl N-[3-[3-[4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]carbamate
CID 59336550
[[(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,3R,5R)-5-[4-amino-5-[2-(3,5-diiodophenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90176357
[[(2S,5R)-5-[5-[3-[6-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487839

Frequently Asked Questions

What is the IUPAC name of [5-[4-amino-2-oxo-5-[3-(4-oxopentanoylamino)prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [5-[4-amino-2-oxo-5-[3-(4-oxopentanoylamino)prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 10167999) is [5-[4-amino-2-oxo-5-[3-(4-oxopentanoylamino)prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [5-[4-amino-2-oxo-5-[3-(4-oxopentanoylamino)prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [5-[4-amino-2-oxo-5-[3-(4-oxopentanoylamino)prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is CC(=O)CCC(=O)NCC#Cc1cn(C2CC(O)C(OOP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N.
What is the InChIKey of [5-[4-amino-2-oxo-5-[3-(4-oxopentanoylamino)prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is UQFUJZMASVGBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N4O16P3/c1-9(21)4-5-12(23)18-6-2-3-10-8-20(16(24)19-14(10)17)13-7-11(22)15(32-13)33-34-38(28,29)36-39(30,31)35-37(25,26)27/h8,11,13,15,22H,4-7H2,1H3,(H,18,23)(H,28,29)(H,30,31)(H2,17,19,24)(H2,25,26,27).
What are the key properties of [5-[4-amino-2-oxo-5-[3-(4-oxopentanoylamino)prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[5-[4-amino-2-oxo-5-[3-(4-oxopentanoylamino)prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 620.29 g/mol, XLogP of -1.46, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-amino-2-oxo-5-[3-(4-oxopentanoylamino)prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 10167999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).