N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-formylnaphthalene-1-carboxamide

C23H23N3O6 — CID 18633384

IUPACN-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-formylnaphthalene-1-carboxamide
SMILESCCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)c3c(C=O)ccc4ccccc34)O2)c(=O)[nH]c1=O
InChIInChI=1S/C23H23N3O6/c1-2-13-11-26(23(31)25-21(13)29)19-9-17(28)18(32-19)10-24-22(30)20-15(12-27)8-7-14-5-3-4-6-16(14)20/h3-8,11-12,17-19,28H,2,9-10H2,1H3,(H,24,30)(H,25,29,31)/t17-,18+,19+/m0/s1
InChIKeyHIQPMWCTDMZJKF-IPMKNSEASA-N
MW437.45 g/mol
LogP1.14
Rot. Bonds6

About N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-formylnaphthalene-1-carboxamide

N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-formylnaphthalene-1-carboxamide (PubChem CID 18633384) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-formylnaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-formylnaphthalene-1-carboxamide
PubChem CID18633384
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC NameN-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-formylnaphthalene-1-carboxamide
SMILESCCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)c3c(C=O)ccc4ccccc34)O2)c(=O)[nH]c1=O
InChIInChI=1S/C23H23N3O6/c1-2-13-11-26(23(31)25-21(13)29)19-9-17(28)18(32-19)10-24-22(30)20-15(12-27)8-7-14-5-3-4-6-16(14)20/h3-8,11-12,17-19,28H,2,9-10H2,1H3,(H,24,30)(H,25,29,31)/t17-,18+,19+/m0/s1
InChIKeyHIQPMWCTDMZJKF-IPMKNSEASA-N
XLogP1.14
TPSA130.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-formylnaphthalene-1-carboxamide?
The IUPAC name of N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-formylnaphthalene-1-carboxamide (CID 18633384) is N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-formylnaphthalene-1-carboxamide.
What is the SMILES notation for N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-formylnaphthalene-1-carboxamide?
The canonical SMILES for N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-formylnaphthalene-1-carboxamide is CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)c3c(C=O)ccc4ccccc34)O2)c(=O)[nH]c1=O.
What is the InChIKey of N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-formylnaphthalene-1-carboxamide?
The InChIKey is HIQPMWCTDMZJKF-IPMKNSEASA-N. The full InChI is InChI=1S/C23H23N3O6/c1-2-13-11-26(23(31)25-21(13)29)19-9-17(28)18(32-19)10-24-22(30)20-15(12-27)8-7-14-5-3-4-6-16(14)20/h3-8,11-12,17-19,28H,2,9-10H2,1H3,(H,24,30)(H,25,29,31)/t17-,18+,19+/m0/s1.
What are the key properties of N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-formylnaphthalene-1-carboxamide?
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-formylnaphthalene-1-carboxamide has a molecular weight of 437.45 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-formylnaphthalene-1-carboxamide is sourced from PubChem (CID 18633384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).