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

C25H23N3O5 — CID 122178220

IUPACN-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]anthracene-9-carboxamide
SMILESCc1cn([C@H]2C[C@H](NC(=O)c3c4ccccc4cc4ccccc34)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C25H23N3O5/c1-14-12-28(25(32)27-23(14)30)21-11-19(20(13-29)33-21)26-24(31)22-17-8-4-2-6-15(17)10-16-7-3-5-9-18(16)22/h2-10,12,19-21,29H,11,13H2,1H3,(H,26,31)(H,27,30,32)/t19-,20+,21+/m0/s1
InChIKeyABOGAJDPVPYUGH-PWRODBHTSA-N
MW445.48 g/mol
LogP2.23
Rot. Bonds4

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

N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]anthracene-9-carboxamide (PubChem CID 122178220) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]anthracene-9-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]anthracene-9-carboxamide
PubChem CID122178220
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC NameN-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]anthracene-9-carboxamide
SMILESCc1cn([C@H]2C[C@H](NC(=O)c3c4ccccc4cc4ccccc34)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C25H23N3O5/c1-14-12-28(25(32)27-23(14)30)21-11-19(20(13-29)33-21)26-24(31)22-17-8-4-2-6-15(17)10-16-7-3-5-9-18(16)22/h2-10,12,19-21,29H,11,13H2,1H3,(H,26,31)(H,27,30,32)/t19-,20+,21+/m0/s1
InChIKeyABOGAJDPVPYUGH-PWRODBHTSA-N
XLogP2.23
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.23
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-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]anthracene-9-carboxamide?
The IUPAC name of N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]anthracene-9-carboxamide (CID 122178220) is N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]anthracene-9-carboxamide.
What is the SMILES notation for N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]anthracene-9-carboxamide?
The canonical SMILES for N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]anthracene-9-carboxamide is Cc1cn([C@H]2C[C@H](NC(=O)c3c4ccccc4cc4ccccc34)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]anthracene-9-carboxamide?
The InChIKey is ABOGAJDPVPYUGH-PWRODBHTSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-14-12-28(25(32)27-23(14)30)21-11-19(20(13-29)33-21)26-24(31)22-17-8-4-2-6-15(17)10-16-7-3-5-9-18(16)22/h2-10,12,19-21,29H,11,13H2,1H3,(H,26,31)(H,27,30,32)/t19-,20+,21+/m0/s1.
What are the key properties of N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]anthracene-9-carboxamide?
N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]anthracene-9-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]anthracene-9-carboxamide is sourced from PubChem (CID 122178220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).