[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxy-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium

C26H33FN4O9PS+ — CID 118860324

IUPAC[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxy-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
SMILESCc1nc(-c2ccc(O[P+](O)(N[C@@H](C)C(=O)OC(C)C)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@](C)(F)[C@@H]3O)cc2)cs1
InChIInChI=1S/C26H32FN4O9PS/c1-14(2)38-23(34)15(3)30-41(36,40-18-8-6-17(7-9-18)19-13-42-16(4)28-19)37-12-20-22(33)26(5,27)24(39-20)31-11-10-21(32)29-25(31)35/h6-11,13-15,20,22,24,30,33,36H,12H2,1-5H3/p+1/t15-,20+,22+,24+,26+,41?/m0/s1
InChIKeyQFDVJHZUGVMPFX-HISJYXJESA-O
MW627.61 g/mol
LogP2.65
Rot. Bonds11

About [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxy-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxy-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium (PubChem CID 118860324) has the molecular formula C26H33FN4O9PS+ and a molecular weight of 627.61 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxy-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxy-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
PubChem CID118860324
Molecular FormulaC26H33FN4O9PS+
Molecular Weight627.61 g/mol
Exact Mass627.17
IUPAC Name[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxy-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
SMILESCc1nc(-c2ccc(O[P+](O)(N[C@@H](C)C(=O)OC(C)C)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@](C)(F)[C@@H]3O)cc2)cs1
InChIInChI=1S/C26H32FN4O9PS/c1-14(2)38-23(34)15(3)30-41(36,40-18-8-6-17(7-9-18)19-13-42-16(4)28-19)37-12-20-22(33)26(5,27)24(39-20)31-11-10-21(32)29-25(31)35/h6-11,13-15,20,22,24,30,33,36H,12H2,1-5H3/p+1/t15-,20+,22+,24+,26+,41?/m0/s1
InChIKeyQFDVJHZUGVMPFX-HISJYXJESA-O
XLogP2.65
TPSA174.23 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.61
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxy-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium with MolForge

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Related Compounds

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxy-[4-(5-methylthiophen-2-yl)phenoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
CID 118860330
[4-(5-chloro-1,3-thiazol-4-yl)phenoxy]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-hydroxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphanium
CID 118860343
[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-[4-[4-(trifluoromethyl)phenyl]phenoxy]phosphanium
CID 130462012
propan-2-yl (2S)-2-[[[4-(5-chloro-2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 145006970
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate
CID 144746837
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(5-fluoro-2-pyridinyl)phenoxy]phosphoryl]amino]propanoate
CID 118860333
propan-2-yl (2S)-2-[[(4-bromophenoxy)-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 71055781
propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 152845633
propan-2-yl (2R)-2-[[[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 178184277
propan-2-yl (2S)-2-[[[4-(3-chloro-2-pyridinyl)phenoxy]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 118860334
methyl (2S)-2-[[[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(5-methylthiophen-2-yl)phenoxy]phosphoryl]amino]propanoate
CID 145006961
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[4-(3-fluoro-1,2-dihydropyridin-6-yl)phenoxy]phosphoryl]amino]propanoate
CID 118860399

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxy-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?
The IUPAC name of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxy-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium (CID 118860324) is [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxy-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxy-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?
The canonical SMILES for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxy-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium is Cc1nc(-c2ccc(O[P+](O)(N[C@@H](C)C(=O)OC(C)C)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@](C)(F)[C@@H]3O)cc2)cs1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxy-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?
The InChIKey is QFDVJHZUGVMPFX-HISJYXJESA-O. The full InChI is InChI=1S/C26H32FN4O9PS/c1-14(2)38-23(34)15(3)30-41(36,40-18-8-6-17(7-9-18)19-13-42-16(4)28-19)37-12-20-22(33)26(5,27)24(39-20)31-11-10-21(32)29-25(31)35/h6-11,13-15,20,22,24,30,33,36H,12H2,1-5H3/p+1/t15-,20+,22+,24+,26+,41?/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxy-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxy-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium has a molecular weight of 627.61 g/mol, XLogP of 2.65, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxy-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium is sourced from PubChem (CID 118860324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).