[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate

C31H55N3O6 — CID 21489997

IUPAC[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC1C(CO)OC(n2ccc(N)nc2=O)C1O
InChIInChI=1S/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)40-29-25(24-35)39-30(28(29)37)34-23-22-26(32)33-31(34)38/h22-23,25,28-30,35,37H,2-21,24H2,1H3,(H2,32,33,38)
InChIKeyYDSMFLWCPNMJFF-UHFFFAOYSA-N
MW565.80 g/mol
LogP5.81
Rot. Bonds23

About [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate

[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate (PubChem CID 21489997) has the molecular formula C31H55N3O6 and a molecular weight of 565.80 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate.

Molecular Properties

Compound Name[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate
PubChem CID21489997
Molecular FormulaC31H55N3O6
Molecular Weight565.80 g/mol
Exact Mass565.41
IUPAC Name[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC1C(CO)OC(n2ccc(N)nc2=O)C1O
InChIInChI=1S/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)40-29-25(24-35)39-30(28(29)37)34-23-22-26(32)33-31(34)38/h22-23,25,28-30,35,37H,2-21,24H2,1H3,(H2,32,33,38)
InChIKeyYDSMFLWCPNMJFF-UHFFFAOYSA-N
XLogP5.81
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.80
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 90678021
[(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate
CID 22795121
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 101075208
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate
CID 22795069
[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 58756499
4-amino-1-[(3R,4S,5R)-4-hydroperoxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 168918898
[(2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-aminoacetate
CID 66718959
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-trihydroxyphosphanium
CID 78224434
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate
CID 135440449
[5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 142834334
4-amino-1-[(2R,5R)-4-ethynoxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 56976263
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate?
The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate (CID 21489997) is [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate.
What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate?
The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC1C(CO)OC(n2ccc(N)nc2=O)C1O.
What is the InChIKey of [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate?
The InChIKey is YDSMFLWCPNMJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)40-29-25(24-35)39-30(28(29)37)34-23-22-26(32)33-31(34)38/h22-23,25,28-30,35,37H,2-21,24H2,1H3,(H2,32,33,38).
What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate?
[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate has a molecular weight of 565.80 g/mol, XLogP of 5.81, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate is sourced from PubChem (CID 21489997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).