2-[4-(aminomethyl)phenyl]ethyl-[[[5-[2,4-dioxo-5-[(E)-3-(3-prop-2-ynoxypropanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphinic acid

C27H37N4O15P3 — CID 58332774

IUPAC2-[4-(aminomethyl)phenyl]ethyl-[[[5-[2,4-dioxo-5-[(E)-3-(3-prop-2-ynoxypropanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphinic acid
SMILESC#CCOCCC(=O)NC/C=C/c1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)CCc3ccc(CN)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C27H37N4O15P3/c1-2-12-42-13-9-24(33)29-11-3-4-21-17-31(27(35)30-26(21)34)25-15-22(32)23(44-25)18-43-48(38,39)46-49(40,41)45-47(36,37)14-10-19-5-7-20(16-28)8-6-19/h1,3-8,17,22-23,25,32H,9-16,18,28H2,(H,29,33)(H,36,37)(H,38,39)(H,40,41)(H,30,34,35)/b4-3+
InChIKeySXZCGJPDIKOZIX-ONEGZZNKSA-N
MW750.53 g/mol
LogP0.49
Rot. Bonds19

About 2-[4-(aminomethyl)phenyl]ethyl-[[[5-[2,4-dioxo-5-[(E)-3-(3-prop-2-ynoxypropanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphinic acid

2-[4-(aminomethyl)phenyl]ethyl-[[[5-[2,4-dioxo-5-[(E)-3-(3-prop-2-ynoxypropanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphinic acid (PubChem CID 58332774) has the molecular formula C27H37N4O15P3 and a molecular weight of 750.53 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]ethyl-[[[5-[2,4-dioxo-5-[(E)-3-(3-prop-2-ynoxypropanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenyl]ethyl-[[[5-[2,4-dioxo-5-[(E)-3-(3-prop-2-ynoxypropanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphinic acid
PubChem CID58332774
Molecular FormulaC27H37N4O15P3
Molecular Weight750.53 g/mol
Exact Mass750.15
IUPAC Name2-[4-(aminomethyl)phenyl]ethyl-[[[5-[2,4-dioxo-5-[(E)-3-(3-prop-2-ynoxypropanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphinic acid
SMILESC#CCOCCC(=O)NC/C=C/c1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)CCc3ccc(CN)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C27H37N4O15P3/c1-2-12-42-13-9-24(33)29-11-3-4-21-17-31(27(35)30-26(21)34)25-15-22(32)23(44-25)18-43-48(38,39)46-49(40,41)45-47(36,37)14-10-19-5-7-20(16-28)8-6-19/h1,3-8,17,22-23,25,32H,9-16,18,28H2,(H,29,33)(H,36,37)(H,38,39)(H,40,41)(H,30,34,35)/b4-3+
InChIKeySXZCGJPDIKOZIX-ONEGZZNKSA-N
XLogP0.49
TPSA288.26 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.53
LogP ≤ 50.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[[(2R,3S,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 101078093
[[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
CID 171991244
CID 87413702
CID 87413702
[[(2R,3S,5R)-5-[5-[(E)-3-[8-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]octanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487756
[[(2R,3S,5R)-5-[2,4-dioxo-5-[(E)-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 175676180
[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] prop-2-ynyl hydrogen phosphate
CID 87854987
[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172873777
[[(2R,3S,5R)-5-[4-amino-5-[(E)-3-[3-(2-aminoethyldisulfanyl)propanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10283421
[[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-(propanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165052020
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10435781
[[(2R,3S,5R)-5-[5-[2-[6-(6-aminohexanoylamino)hexylamino]-2-oxoethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11216354
[[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-2-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 20734807

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenyl]ethyl-[[[5-[2,4-dioxo-5-[(E)-3-(3-prop-2-ynoxypropanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphinic acid?
The IUPAC name of 2-[4-(aminomethyl)phenyl]ethyl-[[[5-[2,4-dioxo-5-[(E)-3-(3-prop-2-ynoxypropanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphinic acid (CID 58332774) is 2-[4-(aminomethyl)phenyl]ethyl-[[[5-[2,4-dioxo-5-[(E)-3-(3-prop-2-ynoxypropanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphinic acid.
What is the SMILES notation for 2-[4-(aminomethyl)phenyl]ethyl-[[[5-[2,4-dioxo-5-[(E)-3-(3-prop-2-ynoxypropanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphinic acid?
The canonical SMILES for 2-[4-(aminomethyl)phenyl]ethyl-[[[5-[2,4-dioxo-5-[(E)-3-(3-prop-2-ynoxypropanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphinic acid is C#CCOCCC(=O)NC/C=C/c1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)CCc3ccc(CN)cc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[4-(aminomethyl)phenyl]ethyl-[[[5-[2,4-dioxo-5-[(E)-3-(3-prop-2-ynoxypropanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphinic acid?
The InChIKey is SXZCGJPDIKOZIX-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H37N4O15P3/c1-2-12-42-13-9-24(33)29-11-3-4-21-17-31(27(35)30-26(21)34)25-15-22(32)23(44-25)18-43-48(38,39)46-49(40,41)45-47(36,37)14-10-19-5-7-20(16-28)8-6-19/h1,3-8,17,22-23,25,32H,9-16,18,28H2,(H,29,33)(H,36,37)(H,38,39)(H,40,41)(H,30,34,35)/b4-3+.
What are the key properties of 2-[4-(aminomethyl)phenyl]ethyl-[[[5-[2,4-dioxo-5-[(E)-3-(3-prop-2-ynoxypropanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphinic acid?
2-[4-(aminomethyl)phenyl]ethyl-[[[5-[2,4-dioxo-5-[(E)-3-(3-prop-2-ynoxypropanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphinic acid has a molecular weight of 750.53 g/mol, XLogP of 0.49, 19 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenyl]ethyl-[[[5-[2,4-dioxo-5-[(E)-3-(3-prop-2-ynoxypropanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphinic acid is sourced from PubChem (CID 58332774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).