2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-15-oxohexadecanoic acid

C25H41N3O7 — CID 69347148

IUPAC2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-15-oxohexadecanoic acid
SMILESCC(=O)CCCCCCCCCCCCC(C(=O)O)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N
InChIInChI=1S/C25H41N3O7/c1-17(30)12-10-8-6-4-2-3-5-7-9-11-13-18(24(32)33)19-15-28(25(34)27-23(19)26)22-14-20(31)21(16-29)35-22/h15,18,20-22,29,31H,2-14,16H2,1H3,(H,32,33)(H2,26,27,34)/t18?,20-,21+,22+/m0/s1
InChIKeyVCVUPPFBAUZTFW-DGWNDXHESA-N
MW495.62 g/mol
LogP2.90
Rot. Bonds17

About 2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-15-oxohexadecanoic acid

2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-15-oxohexadecanoic acid (PubChem CID 69347148) has the molecular formula C25H41N3O7 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-15-oxohexadecanoic acid.

Molecular Properties

Compound Name2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-15-oxohexadecanoic acid
PubChem CID69347148
Molecular FormulaC25H41N3O7
Molecular Weight495.62 g/mol
Exact Mass495.29
IUPAC Name2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-15-oxohexadecanoic acid
SMILESCC(=O)CCCCCCCCCCCCC(C(=O)O)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N
InChIInChI=1S/C25H41N3O7/c1-17(30)12-10-8-6-4-2-3-5-7-9-11-13-18(24(32)33)19-15-28(25(34)27-23(19)26)22-14-20(31)21(16-29)35-22/h15,18,20-22,29,31H,2-14,16H2,1H3,(H,32,33)(H2,26,27,34)/t18?,20-,21+,22+/m0/s1
InChIKeyVCVUPPFBAUZTFW-DGWNDXHESA-N
XLogP2.90
TPSA164.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5-acetyl-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72736985
4-amino-5-(2-chloro-1-hydroxyethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 74433123
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid
CID 23112726
2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid
CID 54053326
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidin-2-one
CID 70564122
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenylpyrimidin-2-one
CID 5274196
(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 70524359
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methoxymethyl)pyrimidin-2-one
CID 57123438
4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139061383
4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 87921528
4-amino-5-benzyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10519531

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-15-oxohexadecanoic acid?
The IUPAC name of 2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-15-oxohexadecanoic acid (CID 69347148) is 2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-15-oxohexadecanoic acid.
What is the SMILES notation for 2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-15-oxohexadecanoic acid?
The canonical SMILES for 2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-15-oxohexadecanoic acid is CC(=O)CCCCCCCCCCCCC(C(=O)O)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N.
What is the InChIKey of 2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-15-oxohexadecanoic acid?
The InChIKey is VCVUPPFBAUZTFW-DGWNDXHESA-N. The full InChI is InChI=1S/C25H41N3O7/c1-17(30)12-10-8-6-4-2-3-5-7-9-11-13-18(24(32)33)19-15-28(25(34)27-23(19)26)22-14-20(31)21(16-29)35-22/h15,18,20-22,29,31H,2-14,16H2,1H3,(H,32,33)(H2,26,27,34)/t18?,20-,21+,22+/m0/s1.
What are the key properties of 2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-15-oxohexadecanoic acid?
2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-15-oxohexadecanoic acid has a molecular weight of 495.62 g/mol, XLogP of 2.90, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-15-oxohexadecanoic acid is sourced from PubChem (CID 69347148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).