N-[1-[4-hydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]-2-oxopyrimidin-4-yl]hexadecanamide

C30H53N3O5 — CID 123605423

IUPACN-[1-[4-hydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]-2-oxopyrimidin-4-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)Nc1ccn(C2OC(CO)C(O)C2CCCCC)c(=O)n1
InChIInChI=1S/C30H53N3O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-27(35)31-26-21-22-33(30(37)32-26)29-24(19-17-6-4-2)28(36)25(23-34)38-29/h21-22,24-25,28-29,34,36H,3-20,23H2,1-2H3,(H,31,32,35,37)
InChIKeyAQFIDLRVCIGACB-UHFFFAOYSA-N
MW535.77 g/mol
LogP6.11
Rot. Bonds21

About N-[1-[4-hydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]-2-oxopyrimidin-4-yl]hexadecanamide

N-[1-[4-hydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]-2-oxopyrimidin-4-yl]hexadecanamide (PubChem CID 123605423) has the molecular formula C30H53N3O5 and a molecular weight of 535.77 g/mol. Its IUPAC name is N-[1-[4-hydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]-2-oxopyrimidin-4-yl]hexadecanamide.

Molecular Properties

Compound NameN-[1-[4-hydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]-2-oxopyrimidin-4-yl]hexadecanamide
PubChem CID123605423
Molecular FormulaC30H53N3O5
Molecular Weight535.77 g/mol
Exact Mass535.40
IUPAC NameN-[1-[4-hydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]-2-oxopyrimidin-4-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)Nc1ccn(C2OC(CO)C(O)C2CCCCC)c(=O)n1
InChIInChI=1S/C30H53N3O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-27(35)31-26-21-22-33(30(37)32-26)29-24(19-17-6-4-2)28(36)25(23-34)38-29/h21-22,24-25,28-29,34,36H,3-20,23H2,1-2H3,(H,31,32,35,37)
InChIKeyAQFIDLRVCIGACB-UHFFFAOYSA-N
XLogP6.11
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.77
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]decanamide
CID 132572697
N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octanamide
CID 46832253
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 101114239
N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide
CID 12851376
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 12773994
(E)-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadec-9-enamide
CID 13064697
N-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 155602775
(E)-N-[2-[[1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl]octadec-9-enamide;hydrofluoride
CID 158831876
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(nonadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 149150003
pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 13090295
[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] dodecanoate
CID 171378308
[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] nonanoate
CID 121439287

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-hydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]-2-oxopyrimidin-4-yl]hexadecanamide?
The IUPAC name of N-[1-[4-hydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]-2-oxopyrimidin-4-yl]hexadecanamide (CID 123605423) is N-[1-[4-hydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]-2-oxopyrimidin-4-yl]hexadecanamide.
What is the SMILES notation for N-[1-[4-hydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]-2-oxopyrimidin-4-yl]hexadecanamide?
The canonical SMILES for N-[1-[4-hydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]-2-oxopyrimidin-4-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2OC(CO)C(O)C2CCCCC)c(=O)n1.
What is the InChIKey of N-[1-[4-hydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]-2-oxopyrimidin-4-yl]hexadecanamide?
The InChIKey is AQFIDLRVCIGACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N3O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-27(35)31-26-21-22-33(30(37)32-26)29-24(19-17-6-4-2)28(36)25(23-34)38-29/h21-22,24-25,28-29,34,36H,3-20,23H2,1-2H3,(H,31,32,35,37).
What are the key properties of N-[1-[4-hydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]-2-oxopyrimidin-4-yl]hexadecanamide?
N-[1-[4-hydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]-2-oxopyrimidin-4-yl]hexadecanamide has a molecular weight of 535.77 g/mol, XLogP of 6.11, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-hydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]-2-oxopyrimidin-4-yl]hexadecanamide is sourced from PubChem (CID 123605423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).