[(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

C27H43N3O6 — CID 22795069

IUPAC[(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
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@@H](OC(=O)CCCCCCCCCCCC[C@@H]3C=CCC3)[C@@H]2O)c(=O)n1
InChIInChI=1S/C27H43N3O6/c28-22-17-18-30(27(34)29-22)26-24(33)25(21(19-31)35-26)36-23(32)16-10-8-6-4-2-1-3-5-7-9-13-20-14-11-12-15-20/h11,14,17-18,20-21,24-26,31,33H,1-10,12-13,15-16,19H2,(H2,28,29,34)/t20-,21-,24+,25-,26-/m1/s1
InChIKeyFTRYYMRHUOOXIZ-HSFBFYBMSA-N
MW505.66 g/mol
LogP3.64
Rot. Bonds16

About [(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

[(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 (PubChem CID 22795069) has the molecular formula C27H43N3O6 and a molecular weight of 505.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID22795069
Molecular FormulaC27H43N3O6
Molecular Weight505.66 g/mol
Exact Mass505.32
IUPAC Name[(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
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@@H](OC(=O)CCCCCCCCCCCC[C@@H]3C=CCC3)[C@@H]2O)c(=O)n1
InChIInChI=1S/C27H43N3O6/c28-22-17-18-30(27(34)29-22)26-24(33)25(21(19-31)35-26)36-23(32)16-10-8-6-4-2-1-3-5-7-9-13-20-14-11-12-15-20/h11,14,17-18,20-21,24-26,31,33H,1-10,12-13,15-16,19H2,(H2,28,29,34)/t20-,21-,24+,25-,26-/m1/s1
InChIKeyFTRYYMRHUOOXIZ-HSFBFYBMSA-N
XLogP3.64
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate
CID 21489997
[(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)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 90678021
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
4-amino-1-[(2R,5R)-4-ethynoxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 56976263
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
[(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate
CID 22795121
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] phosphate
CID 59223189

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OC(=O)CCCCCCCCCCCC[C@@H]3C=CCC3)[C@@H]2O)c(=O)n1.
What is the InChIKey of [(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?
The InChIKey is FTRYYMRHUOOXIZ-HSFBFYBMSA-N. The full InChI is InChI=1S/C27H43N3O6/c28-22-17-18-30(27(34)29-22)26-24(33)25(21(19-31)35-26)36-23(32)16-10-8-6-4-2-1-3-5-7-9-13-20-14-11-12-15-20/h11,14,17-18,20-21,24-26,31,33H,1-10,12-13,15-16,19H2,(H2,28,29,34)/t20-,21-,24+,25-,26-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 505.66 g/mol, XLogP of 3.64, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 22795069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).