N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,4-bis(4-oxopentanoyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-oxopentanamide

C24H31N3O11 — CID 57278186

IUPACN-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,4-bis(4-oxopentanoyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-oxopentanamide
SMILESCC(=O)CCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@](O)(C(=O)CCC(C)=O)[C@@]2(O)C(=O)CCC(C)=O)c(=O)n1
InChIInChI=1S/C24H31N3O11/c1-13(29)4-7-16(32)23(36)18(12-28)38-21(24(23,37)17(33)8-5-14(2)30)27-11-10-19(26-22(27)35)25-20(34)9-6-15(3)31/h10-11,18,21,28,36-37H,4-9,12H2,1-3H3,(H,25,26,34,35)/t18-,21-,23-,24-/m1/s1
InChIKeyYGUVOEDMIFIQME-XTFFSAJJSA-N
MW537.52 g/mol
LogP-1.22
Rot. Bonds14

About N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,4-bis(4-oxopentanoyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-oxopentanamide

N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,4-bis(4-oxopentanoyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-oxopentanamide (PubChem CID 57278186) has the molecular formula C24H31N3O11 and a molecular weight of 537.52 g/mol. Its IUPAC name is N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,4-bis(4-oxopentanoyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-oxopentanamide.

Molecular Properties

Compound NameN-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,4-bis(4-oxopentanoyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-oxopentanamide
PubChem CID57278186
Molecular FormulaC24H31N3O11
Molecular Weight537.52 g/mol
Exact Mass537.20
IUPAC NameN-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,4-bis(4-oxopentanoyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-oxopentanamide
SMILESCC(=O)CCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@](O)(C(=O)CCC(C)=O)[C@@]2(O)C(=O)CCC(C)=O)c(=O)n1
InChIInChI=1S/C24H31N3O11/c1-13(29)4-7-16(32)23(36)18(12-28)38-21(24(23,37)17(33)8-5-14(2)30)27-11-10-19(26-22(27)35)25-20(34)9-6-15(3)31/h10-11,18,21,28,36-37H,4-9,12H2,1-3H3,(H,25,26,34,35)/t18-,21-,23-,24-/m1/s1
InChIKeyYGUVOEDMIFIQME-XTFFSAJJSA-N
XLogP-1.22
TPSA219.26 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.52
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,4-bis(4-oxopentanoyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,4-bis(4-oxopentanoyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-oxopentanamide?
The IUPAC name of N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,4-bis(4-oxopentanoyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-oxopentanamide (CID 57278186) is N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,4-bis(4-oxopentanoyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-oxopentanamide.
What is the SMILES notation for N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,4-bis(4-oxopentanoyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-oxopentanamide?
The canonical SMILES for N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,4-bis(4-oxopentanoyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-oxopentanamide is CC(=O)CCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@](O)(C(=O)CCC(C)=O)[C@@]2(O)C(=O)CCC(C)=O)c(=O)n1.
What is the InChIKey of N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,4-bis(4-oxopentanoyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-oxopentanamide?
The InChIKey is YGUVOEDMIFIQME-XTFFSAJJSA-N. The full InChI is InChI=1S/C24H31N3O11/c1-13(29)4-7-16(32)23(36)18(12-28)38-21(24(23,37)17(33)8-5-14(2)30)27-11-10-19(26-22(27)35)25-20(34)9-6-15(3)31/h10-11,18,21,28,36-37H,4-9,12H2,1-3H3,(H,25,26,34,35)/t18-,21-,23-,24-/m1/s1.
What are the key properties of N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,4-bis(4-oxopentanoyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-oxopentanamide?
N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,4-bis(4-oxopentanoyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-oxopentanamide has a molecular weight of 537.52 g/mol, XLogP of -1.22, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,4-bis(4-oxopentanoyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-oxopentanamide is sourced from PubChem (CID 57278186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).