dipentyl (2S)-2-[[[1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate

C29H42FN6O7P — CID 134815087

IUPACdipentyl (2S)-2-[[[1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate
SMILESCCCCCOC(=O)C[C@H](NP(=O)(COC(CF)Cn1cnc2c(N)ncnc21)Oc1ccccc1)C(=O)OCCCCC
InChIInChI=1S/C29H42FN6O7P/c1-3-5-10-14-40-25(37)16-24(29(38)41-15-11-6-4-2)35-44(39,43-22-12-8-7-9-13-22)21-42-23(17-30)18-36-20-34-26-27(31)32-19-33-28(26)36/h7-9,12-13,19-20,23-24H,3-6,10-11,14-18,21H2,1-2H3,(H,35,39)(H2,31,32,33)/t23?,24-,44?/m0/s1
InChIKeyVMYQORQZLQALHO-XALRWDGQSA-N
MW636.66 g/mol
LogP4.81
Rot. Bonds21

About dipentyl (2S)-2-[[[1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate

dipentyl (2S)-2-[[[1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate (PubChem CID 134815087) has the molecular formula C29H42FN6O7P and a molecular weight of 636.66 g/mol. Its IUPAC name is dipentyl (2S)-2-[[[1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate.

Molecular Properties

Compound Namedipentyl (2S)-2-[[[1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate
PubChem CID134815087
Molecular FormulaC29H42FN6O7P
Molecular Weight636.66 g/mol
Exact Mass636.28
IUPAC Namedipentyl (2S)-2-[[[1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate
SMILESCCCCCOC(=O)C[C@H](NP(=O)(COC(CF)Cn1cnc2c(N)ncnc21)Oc1ccccc1)C(=O)OCCCCC
InChIInChI=1S/C29H42FN6O7P/c1-3-5-10-14-40-25(37)16-24(29(38)41-15-11-6-4-2)35-44(39,43-22-12-8-7-9-13-22)21-42-23(17-30)18-36-20-34-26-27(31)32-19-33-28(26)36/h7-9,12-13,19-20,23-24H,3-6,10-11,14-18,21H2,1-2H3,(H,35,39)(H2,31,32,33)/t23?,24-,44?/m0/s1
InChIKeyVMYQORQZLQALHO-XALRWDGQSA-N
XLogP4.81
TPSA169.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.66
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dipentyl (2S)-2-[[[1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate with MolForge

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Related Compounds

[(2R)-1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid
CID 90431958
propan-2-yl (2R)-2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 129407224
9-[3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90396613
9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429189
propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-(trifluoromethoxy)propanoate
CID 145420707
3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate
CID 142622660
butyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate
CID 46887170
9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine
CID 141475805
9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 176959248
(2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-N-propan-2-yl-3-(trifluoromethoxy)propanamide
CID 166551686
2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid
CID 138556306
2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 150555074

Frequently Asked Questions

What is the IUPAC name of dipentyl (2S)-2-[[[1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate?
The IUPAC name of dipentyl (2S)-2-[[[1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate (CID 134815087) is dipentyl (2S)-2-[[[1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate.
What is the SMILES notation for dipentyl (2S)-2-[[[1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate?
The canonical SMILES for dipentyl (2S)-2-[[[1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate is CCCCCOC(=O)C[C@H](NP(=O)(COC(CF)Cn1cnc2c(N)ncnc21)Oc1ccccc1)C(=O)OCCCCC.
What is the InChIKey of dipentyl (2S)-2-[[[1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate?
The InChIKey is VMYQORQZLQALHO-XALRWDGQSA-N. The full InChI is InChI=1S/C29H42FN6O7P/c1-3-5-10-14-40-25(37)16-24(29(38)41-15-11-6-4-2)35-44(39,43-22-12-8-7-9-13-22)21-42-23(17-30)18-36-20-34-26-27(31)32-19-33-28(26)36/h7-9,12-13,19-20,23-24H,3-6,10-11,14-18,21H2,1-2H3,(H,35,39)(H2,31,32,33)/t23?,24-,44?/m0/s1.
What are the key properties of dipentyl (2S)-2-[[[1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate?
dipentyl (2S)-2-[[[1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate has a molecular weight of 636.66 g/mol, XLogP of 4.81, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl (2S)-2-[[[1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate is sourced from PubChem (CID 134815087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).