[(2R,3R,4R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl octanoate

C18H29ClFN3O5 — CID 134366100

IUPAC[(2R,3R,4R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@@]1(CCl)O[C@@H](N2C=CC(N)=NC2O)[C@H](F)[C@@H]1O
InChIInChI=1S/C18H29ClFN3O5/c1-2-3-4-5-6-7-13(24)27-11-18(10-19)15(25)14(20)16(28-18)23-9-8-12(21)22-17(23)26/h8-9,14-17,25-26H,2-7,10-11H2,1H3,(H2,21,22)/t14-,15+,16-,17?,18-/m1/s1
InChIKeyKHVWGUGRZMRFIZ-YUGHNKOSSA-N
MW421.90 g/mol
LogP1.39
Rot. Bonds10

About [(2R,3R,4R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl octanoate

[(2R,3R,4R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl octanoate (PubChem CID 134366100) has the molecular formula C18H29ClFN3O5 and a molecular weight of 421.90 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl octanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl octanoate
PubChem CID134366100
Molecular FormulaC18H29ClFN3O5
Molecular Weight421.90 g/mol
Exact Mass421.18
IUPAC Name[(2R,3R,4R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@@]1(CCl)O[C@@H](N2C=CC(N)=NC2O)[C@H](F)[C@@H]1O
InChIInChI=1S/C18H29ClFN3O5/c1-2-3-4-5-6-7-13(24)27-11-18(10-19)15(25)14(20)16(28-18)23-9-8-12(21)22-17(23)26/h8-9,14-17,25-26H,2-7,10-11H2,1H3,(H2,21,22)/t14-,15+,16-,17?,18-/m1/s1
InChIKeyKHVWGUGRZMRFIZ-YUGHNKOSSA-N
XLogP1.39
TPSA117.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl octanoate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate
CID 178041307
[(2R,3S,4S,5R)-5-(decanoyloxymethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl decanoate
CID 101270280
chloromethyl hexadecanoate
CID 13014287
[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 91164754
2,2,2-trifluoroethyl icosanoate
CID 91691512
2,2,2-trifluoroethyl octanoate
CID 14590003
4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 78137269
[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 118595882
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl heptadecanoate
CID 54027097
ethane;2,2,2-trifluoroethyl tetradecanoate
CID 153334171
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641
[(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl hexadecanoate
CID 11025777

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl octanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl octanoate (CID 134366100) is [(2R,3R,4R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl octanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl octanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl octanoate is CCCCCCCC(=O)OC[C@@]1(CCl)O[C@@H](N2C=CC(N)=NC2O)[C@H](F)[C@@H]1O.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl octanoate?
The InChIKey is KHVWGUGRZMRFIZ-YUGHNKOSSA-N. The full InChI is InChI=1S/C18H29ClFN3O5/c1-2-3-4-5-6-7-13(24)27-11-18(10-19)15(25)14(20)16(28-18)23-9-8-12(21)22-17(23)26/h8-9,14-17,25-26H,2-7,10-11H2,1H3,(H2,21,22)/t14-,15+,16-,17?,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl octanoate?
[(2R,3R,4R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl octanoate has a molecular weight of 421.90 g/mol, XLogP of 1.39, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl octanoate is sourced from PubChem (CID 134366100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).