butanedioic acid;ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate

About butanedioic acid;ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate

butanedioic acid;ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 44603337) has the molecular formula C25H30FN6O10P and a molecular weight of 624.52 g/mol. Its IUPAC name is butanedioic acid;ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name	butanedioic acid;ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
PubChem CID	44603337
Molecular Formula	C25H30FN6O10P
Molecular Weight	624.52 g/mol
Exact Mass	624.17
IUPAC Name	butanedioic acid;ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
SMILES	CCOC(=O)[C@H](C)N[P@@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1.O=C(O)CCC(=O)O
InChI	InChI=1S/C21H24FN6O6P.C4H6O4/c1-3-31-21(29)13(2)27-35(30,34-14-7-5-4-6-8-14)12-32-16-9-15(22)20(33-16)28-11-26-17-18(23)24-10-25-19(17)28;5-3(6)1-2-4(7)8/h4-11,13,16,20H,3,12H2,1-2H3,(H,27,30)(H2,23,24,25);1-2H2,(H,5,6)(H,7,8)/t13-,16-,20+,35+;/m0./s1
InChIKey	QCPHGSAFBBWMLU-XBRDKGPFSA-N
XLogP	2.84
TPSA	227.31 Å²
H-Bond Donors	4
H-Bond Acceptors	13
Rotatable Bonds	13
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.52
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of butanedioic acid;ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate (CID 44603337) is butanedioic acid;ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for butanedioic acid;ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for butanedioic acid;ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)N[P@@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1.O=C(O)CCC(=O)O.

What is the InChIKey of butanedioic acid;ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?

The InChIKey is QCPHGSAFBBWMLU-XBRDKGPFSA-N. The full InChI is InChI=1S/C21H24FN6O6P.C4H6O4/c1-3-31-21(29)13(2)27-35(30,34-14-7-5-4-6-8-14)12-32-16-9-15(22)20(33-16)28-11-26-17-18(23)24-10-25-19(17)28;5-3(6)1-2-4(7)8/h4-11,13,16,20H,3,12H2,1-2H3,(H,27,30)(H2,23,24,25);1-2H2,(H,5,6)(H,7,8)/t13-,16-,20+,35+;/m0./s1.

What are the key properties of butanedioic acid;ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?

butanedioic acid;ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 624.52 g/mol, XLogP of 2.84, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 44603337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).