4-amino-5-[3-(2-aminoethoxy)prop-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphoric acid

C14H29N4O16P3 — CID 173190875

IUPAC4-amino-5-[3-(2-aminoethoxy)prop-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphoric acid
SMILESNCCOCC#Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)nc1N.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C14H20N4O4.3H3O4P/c15-5-7-21-6-1-2-10-8-18(14(20)17-13(10)16)12-4-3-11(9-19)22-12;3*1-5(2,3)4/h8,11-12,19H,3-7,9,15H2,(H2,16,17,20);3*(H3,1,2,3,4)/t11-,12+;;;/m0.../s1
InChIKeyASSWBOUHWUNGAF-XRBIFONESA-N
MW602.32 g/mol
LogP-3.96
Rot. Bonds5

About 4-amino-5-[3-(2-aminoethoxy)prop-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphoric acid

4-amino-5-[3-(2-aminoethoxy)prop-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphoric acid (PubChem CID 173190875) has the molecular formula C14H29N4O16P3 and a molecular weight of 602.32 g/mol. Its IUPAC name is 4-amino-5-[3-(2-aminoethoxy)prop-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphoric acid.

Molecular Properties

Compound Name4-amino-5-[3-(2-aminoethoxy)prop-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphoric acid
PubChem CID173190875
Molecular FormulaC14H29N4O16P3
Molecular Weight602.32 g/mol
Exact Mass602.08
IUPAC Name4-amino-5-[3-(2-aminoethoxy)prop-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphoric acid
SMILESNCCOCC#Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)nc1N.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C14H20N4O4.3H3O4P/c15-5-7-21-6-1-2-10-8-18(14(20)17-13(10)16)12-4-3-11(9-19)22-12;3*1-5(2,3)4/h8,11-12,19H,3-7,9,15H2,(H2,16,17,20);3*(H3,1,2,3,4)/t11-,12+;;;/m0.../s1
InChIKeyASSWBOUHWUNGAF-XRBIFONESA-N
XLogP-3.96
TPSA358.90 Ų
H-Bond Donors12
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.32
LogP ≤ 5-3.96
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1011

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

4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54143614
N-[2-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-2-formylbenzamide
CID 18661133
N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 14630106
4-acetyl-N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]benzamide
CID 121487041
4-amino-1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 71158798
4-amino-5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethane
CID 160959975
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 56612070
4-amino-1-[(6S)-6-(hydroxymethyl)oxan-2-yl]-5-methylpyrimidin-2-one
CID 171505178
[[(2S,5R)-5-(4-amino-5-octa-1,7-diynyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphinothious acid;hex-5-yn-1-ol
CID 177175795
[[(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
4-N-[2-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]cyclohexane-1,4-dicarboxamide
CID 166497228
4-amino-1-[(2R,5R)-5-ethyloxolan-2-yl]-5-methylpyrimidin-2-one
CID 164835462

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-(2-aminoethoxy)prop-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphoric acid?
The IUPAC name of 4-amino-5-[3-(2-aminoethoxy)prop-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphoric acid (CID 173190875) is 4-amino-5-[3-(2-aminoethoxy)prop-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphoric acid.
What is the SMILES notation for 4-amino-5-[3-(2-aminoethoxy)prop-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphoric acid?
The canonical SMILES for 4-amino-5-[3-(2-aminoethoxy)prop-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphoric acid is NCCOCC#Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)nc1N.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 4-amino-5-[3-(2-aminoethoxy)prop-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphoric acid?
The InChIKey is ASSWBOUHWUNGAF-XRBIFONESA-N. The full InChI is InChI=1S/C14H20N4O4.3H3O4P/c15-5-7-21-6-1-2-10-8-18(14(20)17-13(10)16)12-4-3-11(9-19)22-12;3*1-5(2,3)4/h8,11-12,19H,3-7,9,15H2,(H2,16,17,20);3*(H3,1,2,3,4)/t11-,12+;;;/m0.../s1.
What are the key properties of 4-amino-5-[3-(2-aminoethoxy)prop-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphoric acid?
4-amino-5-[3-(2-aminoethoxy)prop-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphoric acid has a molecular weight of 602.32 g/mol, XLogP of -3.96, 5 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-(2-aminoethoxy)prop-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphoric acid is sourced from PubChem (CID 173190875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).