4-amino-1-[(2R,4R,5R)-5-[[(4-fluorophenoxy)-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one

C19H24FN4O7P — CID 159863116

IUPAC4-amino-1-[(2R,4R,5R)-5-[[(4-fluorophenoxy)-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESCC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@H]1O)Oc1ccc(F)cc1
InChIInChI=1S/C19H24FN4O7P/c1-11(12(2)25)23-32(28,31-14-5-3-13(20)4-6-14)29-10-16-15(26)9-18(30-16)24-8-7-17(21)22-19(24)27/h3-8,11,15-16,18,26H,9-10H2,1-2H3,(H,23,28)(H2,21,22,27)/t11-,15+,16+,18+,32?/m0/s1
InChIKeyNRJZLPOTWGNKCV-XQGMPCECSA-N
MW470.39 g/mol
LogP1.38
Rot. Bonds9

About 4-amino-1-[(2R,4R,5R)-5-[[(4-fluorophenoxy)-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,4R,5R)-5-[[(4-fluorophenoxy)-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 159863116) has the molecular formula C19H24FN4O7P and a molecular weight of 470.39 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5R)-5-[[(4-fluorophenoxy)-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,4R,5R)-5-[[(4-fluorophenoxy)-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
PubChem CID159863116
Molecular FormulaC19H24FN4O7P
Molecular Weight470.39 g/mol
Exact Mass470.14
IUPAC Name4-amino-1-[(2R,4R,5R)-5-[[(4-fluorophenoxy)-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESCC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@H]1O)Oc1ccc(F)cc1
InChIInChI=1S/C19H24FN4O7P/c1-11(12(2)25)23-32(28,31-14-5-3-13(20)4-6-14)29-10-16-15(26)9-18(30-16)24-8-7-17(21)22-19(24)27/h3-8,11,15-16,18,26H,9-10H2,1-2H3,(H,23,28)(H2,21,22,27)/t11-,15+,16+,18+,32?/m0/s1
InChIKeyNRJZLPOTWGNKCV-XQGMPCECSA-N
XLogP1.38
TPSA155.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(2R,4R,5R)-5-[[(4-fluorophenoxy)-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 624
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydrate
CID 71317334
(3S)-3-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one
CID 169427831
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphate
CID 25323089
4-amino-1-[(2R,4S,5R)-5-[[amino(hydroxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 67722276
[(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 59909231
[(3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 58597107
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-[[naphthalen-1-yloxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 146688615
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid;azane
CID 25128801
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite
CID 57150003
(2R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid
CID 25051140
[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 153405657

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4R,5R)-5-[[(4-fluorophenoxy)-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,4R,5R)-5-[[(4-fluorophenoxy)-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one (CID 159863116) is 4-amino-1-[(2R,4R,5R)-5-[[(4-fluorophenoxy)-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,4R,5R)-5-[[(4-fluorophenoxy)-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,4R,5R)-5-[[(4-fluorophenoxy)-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one is CC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@H]1O)Oc1ccc(F)cc1.
What is the InChIKey of 4-amino-1-[(2R,4R,5R)-5-[[(4-fluorophenoxy)-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is NRJZLPOTWGNKCV-XQGMPCECSA-N. The full InChI is InChI=1S/C19H24FN4O7P/c1-11(12(2)25)23-32(28,31-14-5-3-13(20)4-6-14)29-10-16-15(26)9-18(30-16)24-8-7-17(21)22-19(24)27/h3-8,11,15-16,18,26H,9-10H2,1-2H3,(H,23,28)(H2,21,22,27)/t11-,15+,16+,18+,32?/m0/s1.
What are the key properties of 4-amino-1-[(2R,4R,5R)-5-[[(4-fluorophenoxy)-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,4R,5R)-5-[[(4-fluorophenoxy)-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 470.39 g/mol, XLogP of 1.38, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4R,5R)-5-[[(4-fluorophenoxy)-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 159863116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).