1-[(2R,4S,5R)-5-[[(4-chlorophenoxy)-(prop-2-enylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione

C18H20ClFN3O7P — CID 127034524

IUPAC1-[(2R,4S,5R)-5-[[(4-chlorophenoxy)-(prop-2-enylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESC=CCNP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccc(Cl)cc1
InChIInChI=1S/C18H20ClFN3O7P/c1-2-7-21-31(27,30-12-5-3-11(19)4-6-12)28-10-15-14(24)8-16(29-15)23-9-13(20)17(25)22-18(23)26/h2-6,9,14-16,24H,1,7-8,10H2,(H,21,27)(H,22,25,26)/t14-,15+,16+,31?/m0/s1
InChIKeyOSMLHYPMCKNOBP-AXWAUASUSA-N
MW475.80 g/mol
LogP1.96
Rot. Bonds9

About 1-[(2R,4S,5R)-5-[[(4-chlorophenoxy)-(prop-2-enylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[(4-chlorophenoxy)-(prop-2-enylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 127034524) has the molecular formula C18H20ClFN3O7P and a molecular weight of 475.80 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[(4-chlorophenoxy)-(prop-2-enylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-[[(4-chlorophenoxy)-(prop-2-enylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID127034524
Molecular FormulaC18H20ClFN3O7P
Molecular Weight475.80 g/mol
Exact Mass475.07
IUPAC Name1-[(2R,4S,5R)-5-[[(4-chlorophenoxy)-(prop-2-enylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESC=CCNP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccc(Cl)cc1
InChIInChI=1S/C18H20ClFN3O7P/c1-2-7-21-31(27,30-12-5-3-11(19)4-6-12)28-10-15-14(24)8-16(29-15)23-9-13(20)17(25)22-18(23)26/h2-6,9,14-16,24H,1,7-8,10H2,(H,21,27)(H,22,25,26)/t14-,15+,16+,31?/m0/s1
InChIKeyOSMLHYPMCKNOBP-AXWAUASUSA-N
XLogP1.96
TPSA131.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.80
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2R,4S,5R)-5-[[(4-chlorophenoxy)-(prop-2-enylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 59567442
ethyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 118199101
[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 122185409
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid
CID 90191218
benzyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 118199098
methyl (2S)-2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphosphoryl]amino]propanoate
CID 174063541
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 66863184
methyl 2-[[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 59847729
methyl 2-[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 20662332
[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 158638730
[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 6-sulfanylhexyl hydrogen phosphate
CID 90045869
[(2R,3S,5R)-2-[[(2,2-dimethoxyethylamino)-phenoxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate
CID 142622633

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[(4-chlorophenoxy)-(prop-2-enylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-[[(4-chlorophenoxy)-(prop-2-enylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione (CID 127034524) is 1-[(2R,4S,5R)-5-[[(4-chlorophenoxy)-(prop-2-enylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-[[(4-chlorophenoxy)-(prop-2-enylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-[[(4-chlorophenoxy)-(prop-2-enylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione is C=CCNP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-[(2R,4S,5R)-5-[[(4-chlorophenoxy)-(prop-2-enylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is OSMLHYPMCKNOBP-AXWAUASUSA-N. The full InChI is InChI=1S/C18H20ClFN3O7P/c1-2-7-21-31(27,30-12-5-3-11(19)4-6-12)28-10-15-14(24)8-16(29-15)23-9-13(20)17(25)22-18(23)26/h2-6,9,14-16,24H,1,7-8,10H2,(H,21,27)(H,22,25,26)/t14-,15+,16+,31?/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-[[(4-chlorophenoxy)-(prop-2-enylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
1-[(2R,4S,5R)-5-[[(4-chlorophenoxy)-(prop-2-enylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 475.80 g/mol, XLogP of 1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-[[(4-chlorophenoxy)-(prop-2-enylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 127034524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).