N-[2-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-2-formylbenzamide

C22H24N4O6 — CID 18661133

IUPACN-[2-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-2-formylbenzamide
SMILESNc1nc(=O)n([C@H]2CC[C@@H](CO)O2)cc1C#CCOCCNC(=O)c1ccccc1C=O
InChIInChI=1S/C22H24N4O6/c23-20-15(12-26(22(30)25-20)19-8-7-17(14-28)32-19)5-3-10-31-11-9-24-21(29)18-6-2-1-4-16(18)13-27/h1-2,4,6,12-13,17,19,28H,7-11,14H2,(H,24,29)(H2,23,25,30)/t17-,19+/m0/s1
InChIKeyIZVQEVGCABTUHO-PKOBYXMFSA-N
MW440.46 g/mol
LogP0.11
Rot. Bonds8

About N-[2-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-2-formylbenzamide

N-[2-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-2-formylbenzamide (PubChem CID 18661133) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is N-[2-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-2-formylbenzamide.

Molecular Properties

Compound NameN-[2-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-2-formylbenzamide
PubChem CID18661133
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC NameN-[2-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-2-formylbenzamide
SMILESNc1nc(=O)n([C@H]2CC[C@@H](CO)O2)cc1C#CCOCCNC(=O)c1ccccc1C=O
InChIInChI=1S/C22H24N4O6/c23-20-15(12-26(22(30)25-20)19-8-7-17(14-28)32-19)5-3-10-31-11-9-24-21(29)18-6-2-1-4-16(18)13-27/h1-2,4,6,12-13,17,19,28H,7-11,14H2,(H,24,29)(H2,23,25,30)/t17-,19+/m0/s1
InChIKeyIZVQEVGCABTUHO-PKOBYXMFSA-N
XLogP0.11
TPSA145.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-2-formylbenzamide?
The IUPAC name of 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) is N-[2-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-2-formylbenzamide.
What is the SMILES notation for N-[2-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-2-formylbenzamide?
The canonical SMILES for N-[2-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-2-formylbenzamide is Nc1nc(=O)n([C@H]2CC[C@@H](CO)O2)cc1C#CCOCCNC(=O)c1ccccc1C=O.
What is the InChIKey of N-[2-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-2-formylbenzamide?
The InChIKey is IZVQEVGCABTUHO-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H24N4O6/c23-20-15(12-26(22(30)25-20)19-8-7-17(14-28)32-19)5-3-10-31-11-9-24-21(29)18-6-2-1-4-16(18)13-27/h1-2,4,6,12-13,17,19,28H,7-11,14H2,(H,24,29)(H2,23,25,30)/t17-,19+/m0/s1.
What are the key properties of N-[2-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-2-formylbenzamide?
N-[2-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-2-formylbenzamide has a molecular weight of 440.46 g/mol, XLogP of 0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-2-formylbenzamide is sourced from PubChem (CID 18661133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).