[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl [(2E)-cyclooct-2-en-1-yl] carbonate

C18H23F2N3O6 — CID 126700253

IUPAC[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl [(2E)-cyclooct-2-en-1-yl] carbonate
SMILESNc1ccn([C@@H]2O[C@H](COC(=O)OC3/C=C\CCCCC3)[C@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C18H23F2N3O6/c19-18(20)14(24)12(29-15(18)23-9-8-13(21)22-16(23)25)10-27-17(26)28-11-6-4-2-1-3-5-7-11/h4,6,8-9,11-12,14-15,24H,1-3,5,7,10H2,(H2,21,22,25)/b6-4-/t11?,12-,14+,15-/m1/s1
InChIKeyORHFSTKRUYPYRV-ZSJJRUJXSA-N
MW415.39 g/mol
LogP1.76
Rot. Bonds4

About [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl [(2E)-cyclooct-2-en-1-yl] carbonate

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl [(2E)-cyclooct-2-en-1-yl] carbonate (PubChem CID 126700253) has the molecular formula C18H23F2N3O6 and a molecular weight of 415.39 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl [(2E)-cyclooct-2-en-1-yl] carbonate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl [(2E)-cyclooct-2-en-1-yl] carbonate
PubChem CID126700253
Molecular FormulaC18H23F2N3O6
Molecular Weight415.39 g/mol
Exact Mass415.16
IUPAC Name[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl [(2E)-cyclooct-2-en-1-yl] carbonate
SMILESNc1ccn([C@@H]2O[C@H](COC(=O)OC3/C=C\CCCCC3)[C@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C18H23F2N3O6/c19-18(20)14(24)12(29-15(18)23-9-8-13(21)22-16(23)25)10-27-17(26)28-11-6-4-2-1-3-5-7-11/h4,6,8-9,11-12,14-15,24H,1-3,5,7,10H2,(H2,21,22,25)/b6-4-/t11?,12-,14+,15-/m1/s1
InChIKeyORHFSTKRUYPYRV-ZSJJRUJXSA-N
XLogP1.76
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl [(2E)-cyclooct-2-en-1-yl] carbonate
CID 126700247
cyclooct-2-en-1-yl N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 147423554
4-amino-1-[(2R,4R,5R)-5-[(cyclohexylmethylamino)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 58364615
4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(prop-1-enoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 167685078
5-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid
CID 174025305
12-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-12-oxododecanoic acid
CID 11525773
4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 58364591

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl [(2E)-cyclooct-2-en-1-yl] carbonate?
The IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl [(2E)-cyclooct-2-en-1-yl] carbonate (CID 126700253) is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl [(2E)-cyclooct-2-en-1-yl] carbonate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl [(2E)-cyclooct-2-en-1-yl] carbonate?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl [(2E)-cyclooct-2-en-1-yl] carbonate is Nc1ccn([C@@H]2O[C@H](COC(=O)OC3/C=C\CCCCC3)[C@H](O)C2(F)F)c(=O)n1.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl [(2E)-cyclooct-2-en-1-yl] carbonate?
The InChIKey is ORHFSTKRUYPYRV-ZSJJRUJXSA-N. The full InChI is InChI=1S/C18H23F2N3O6/c19-18(20)14(24)12(29-15(18)23-9-8-13(21)22-16(23)25)10-27-17(26)28-11-6-4-2-1-3-5-7-11/h4,6,8-9,11-12,14-15,24H,1-3,5,7,10H2,(H2,21,22,25)/b6-4-/t11?,12-,14+,15-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl [(2E)-cyclooct-2-en-1-yl] carbonate?
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl [(2E)-cyclooct-2-en-1-yl] carbonate has a molecular weight of 415.39 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl [(2E)-cyclooct-2-en-1-yl] carbonate is sourced from PubChem (CID 126700253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).