1-butoxybutane;[(1S)-1-carboxyethyl]imino-[(4-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxidophosphanium

C27H38ClFN3O10P — CID 158413198

IUPAC1-butoxybutane;[(1S)-1-carboxyethyl]imino-[(4-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxidophosphanium
SMILESCCCCOCCCC.C[C@H](/N=[P+](/[O-])OC(Oc1ccc(Cl)cc1)[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)C(=O)O
InChIInChI=1S/C19H20ClFN3O9P.C8H18O/c1-9(15(27)28)23-34(30)33-16(31-11-5-3-10(20)4-6-11)13-14(26)19(2,21)17(32-13)24-8-7-12(25)22-18(24)29;1-3-5-7-9-8-6-4-2/h3-9,13-14,16-17,26H,1-2H3,(H,27,28)(H,22,25,29);3-8H2,1-2H3/t9-,13+,14+,16?,17+,19+;/m0./s1
InChIKeyGZOIIZAUEKMIJU-GXEZAMRQSA-N
MW650.04 g/mol
LogP3.53
Rot. Bonds14

About 1-butoxybutane;[(1S)-1-carboxyethyl]imino-[(4-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxidophosphanium

1-butoxybutane;[(1S)-1-carboxyethyl]imino-[(4-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxidophosphanium (PubChem CID 158413198) has the molecular formula C27H38ClFN3O10P and a molecular weight of 650.04 g/mol. Its IUPAC name is 1-butoxybutane;[(1S)-1-carboxyethyl]imino-[(4-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxidophosphanium.

Molecular Properties

Compound Name1-butoxybutane;[(1S)-1-carboxyethyl]imino-[(4-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxidophosphanium
PubChem CID158413198
Molecular FormulaC27H38ClFN3O10P
Molecular Weight650.04 g/mol
Exact Mass649.20
IUPAC Name1-butoxybutane;[(1S)-1-carboxyethyl]imino-[(4-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxidophosphanium
SMILESCCCCOCCCC.C[C@H](/N=[P+](/[O-])OC(Oc1ccc(Cl)cc1)[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)C(=O)O
InChIInChI=1S/C19H20ClFN3O9P.C8H18O/c1-9(15(27)28)23-34(30)33-16(31-11-5-3-10(20)4-6-11)13-14(26)19(2,21)17(32-13)24-8-7-12(25)22-18(24)29;1-3-5-7-9-8-6-4-2/h3-9,13-14,16-17,26H,1-2H3,(H,27,28)(H,22,25,29);3-8H2,1-2H3/t9-,13+,14+,16?,17+,19+;/m0./s1
InChIKeyGZOIIZAUEKMIJU-GXEZAMRQSA-N
XLogP3.53
TPSA184.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.04
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-butoxybutane;[(1S)-1-carboxyethyl]imino-[(4-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxidophosphanium with MolForge

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Related Compounds

[(2-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxido-(1-oxo-1-propan-2-yloxypropan-2-yl)iminophosphanium
CID 175463583
[(1S)-1-carboxyethyl]imino-[3,4-dichloro-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-oxidophosphanium
CID 151177374
[4-bromo-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-[(1S)-1-carboxyethyl]imino-oxidophosphanium
CID 142701917
1-[(5S)-5-(dihydroxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163855944
ethyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 25095536
[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]imino-oxidophosphanium
CID 140840437
[(1S)-1-carboxypropyl]imino-[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-oxidophosphanium
CID 142701927
1-[(2R,3R,5R)-5-(butoxymethyl)-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 130425924
1-[5-(ethoxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 91540180
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate
CID 172874316
butyl (2S)-2-[[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate
CID 25094730
CID 67442642
CID 67442642

Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;[(1S)-1-carboxyethyl]imino-[(4-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxidophosphanium?
The IUPAC name of 1-butoxybutane;[(1S)-1-carboxyethyl]imino-[(4-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxidophosphanium (CID 158413198) is 1-butoxybutane;[(1S)-1-carboxyethyl]imino-[(4-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxidophosphanium.
What is the SMILES notation for 1-butoxybutane;[(1S)-1-carboxyethyl]imino-[(4-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxidophosphanium?
The canonical SMILES for 1-butoxybutane;[(1S)-1-carboxyethyl]imino-[(4-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxidophosphanium is CCCCOCCCC.C[C@H](/N=[P+](/[O-])OC(Oc1ccc(Cl)cc1)[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)C(=O)O.
What is the InChIKey of 1-butoxybutane;[(1S)-1-carboxyethyl]imino-[(4-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxidophosphanium?
The InChIKey is GZOIIZAUEKMIJU-GXEZAMRQSA-N. The full InChI is InChI=1S/C19H20ClFN3O9P.C8H18O/c1-9(15(27)28)23-34(30)33-16(31-11-5-3-10(20)4-6-11)13-14(26)19(2,21)17(32-13)24-8-7-12(25)22-18(24)29;1-3-5-7-9-8-6-4-2/h3-9,13-14,16-17,26H,1-2H3,(H,27,28)(H,22,25,29);3-8H2,1-2H3/t9-,13+,14+,16?,17+,19+;/m0./s1.
What are the key properties of 1-butoxybutane;[(1S)-1-carboxyethyl]imino-[(4-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxidophosphanium?
1-butoxybutane;[(1S)-1-carboxyethyl]imino-[(4-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxidophosphanium has a molecular weight of 650.04 g/mol, XLogP of 3.53, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;[(1S)-1-carboxyethyl]imino-[(4-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxidophosphanium is sourced from PubChem (CID 158413198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).