N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]anthracene-9-carboxamide

C26H25N3O5 — CID 5275940

IUPACN-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]anthracene-9-carboxamide
SMILESCCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)c3c4ccccc4cc4ccccc34)O2)c(=O)[nH]c1=O
InChIInChI=1S/C26H25N3O5/c1-2-15-14-29(26(33)28-24(15)31)22-12-20(30)21(34-22)13-27-25(32)23-18-9-5-3-7-16(18)11-17-8-4-6-10-19(17)23/h3-11,14,20-22,30H,2,12-13H2,1H3,(H,27,32)(H,28,31,33)/t20-,21+,22+/m0/s1
InChIKeyJPKQQBGKMGPCLH-BHDDXSALSA-N
MW459.50 g/mol
LogP2.48
Rot. Bonds5

About N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]anthracene-9-carboxamide

N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]anthracene-9-carboxamide (PubChem CID 5275940) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]anthracene-9-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]anthracene-9-carboxamide
PubChem CID5275940
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC NameN-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]anthracene-9-carboxamide
SMILESCCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)c3c4ccccc4cc4ccccc34)O2)c(=O)[nH]c1=O
InChIInChI=1S/C26H25N3O5/c1-2-15-14-29(26(33)28-24(15)31)22-12-20(30)21(34-22)13-27-25(32)23-18-9-5-3-7-16(18)11-17-8-4-6-10-19(17)23/h3-11,14,20-22,30H,2,12-13H2,1H3,(H,27,32)(H,28,31,33)/t20-,21+,22+/m0/s1
InChIKeyJPKQQBGKMGPCLH-BHDDXSALSA-N
XLogP2.48
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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]anthracene-9-carboxamide?
The IUPAC name of N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]anthracene-9-carboxamide (CID 5275940) is N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]anthracene-9-carboxamide.
What is the SMILES notation for N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]anthracene-9-carboxamide?
The canonical SMILES for N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]anthracene-9-carboxamide is CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)c3c4ccccc4cc4ccccc34)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]anthracene-9-carboxamide?
The InChIKey is JPKQQBGKMGPCLH-BHDDXSALSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-2-15-14-29(26(33)28-24(15)31)22-12-20(30)21(34-22)13-27-25(32)23-18-9-5-3-7-16(18)11-17-8-4-6-10-19(17)23/h3-11,14,20-22,30H,2,12-13H2,1H3,(H,27,32)(H,28,31,33)/t20-,21+,22+/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]anthracene-9-carboxamide?
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]anthracene-9-carboxamide has a molecular weight of 459.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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]anthracene-9-carboxamide is sourced from PubChem (CID 5275940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).