[4-[(2S)-2-amino-3-[[(Z)-octadec-9-enyl]amino]-3-oxopropyl]phenoxy]-[[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid

C36H58N7O6P — CID 139454185

IUPAC[4-[(2S)-2-amino-3-[[(Z)-octadec-9-enyl]amino]-3-oxopropyl]phenoxy]-[[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)CO[C@H](CO)Cn2cnc3c(N)ncnc32)cc1
InChIInChI=1S/C36H58N7O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-39-36(45)32(37)23-29-18-20-30(21-19-29)49-50(46,47)28-48-31(25-44)24-43-27-42-33-34(38)40-26-41-35(33)43/h9-10,18-21,26-27,31-32,44H,2-8,11-17,22-25,28,37H2,1H3,(H,39,45)(H,46,47)(H2,38,40,41)/b10-9-/t31-,32-/m0/s1
InChIKeyBHZBMENCPPDLDK-YWUGPAMUSA-N
MW715.88 g/mol
LogP6.03
Rot. Bonds27

About [4-[(2S)-2-amino-3-[[(Z)-octadec-9-enyl]amino]-3-oxopropyl]phenoxy]-[[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid

[4-[(2S)-2-amino-3-[[(Z)-octadec-9-enyl]amino]-3-oxopropyl]phenoxy]-[[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid (PubChem CID 139454185) has the molecular formula C36H58N7O6P and a molecular weight of 715.88 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[[(Z)-octadec-9-enyl]amino]-3-oxopropyl]phenoxy]-[[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-[[(Z)-octadec-9-enyl]amino]-3-oxopropyl]phenoxy]-[[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid
PubChem CID139454185
Molecular FormulaC36H58N7O6P
Molecular Weight715.88 g/mol
Exact Mass715.42
IUPAC Name[4-[(2S)-2-amino-3-[[(Z)-octadec-9-enyl]amino]-3-oxopropyl]phenoxy]-[[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)CO[C@H](CO)Cn2cnc3c(N)ncnc32)cc1
InChIInChI=1S/C36H58N7O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-39-36(45)32(37)23-29-18-20-30(21-19-29)49-50(46,47)28-48-31(25-44)24-43-27-42-33-34(38)40-26-41-35(33)43/h9-10,18-21,26-27,31-32,44H,2-8,11-17,22-25,28,37H2,1H3,(H,39,45)(H,46,47)(H2,38,40,41)/b10-9-/t31-,32-/m0/s1
InChIKeyBHZBMENCPPDLDK-YWUGPAMUSA-N
XLogP6.03
TPSA200.73 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.88
LogP ≤ 56.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[(2S)-2-amino-3-[[(Z)-octadec-9-enyl]amino]-3-oxopropyl]phenoxy]-[[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 10031478
[(2R)-1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid
CID 90431958
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid
CID 118214141
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]phosphinic acid
CID 123800537
3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol
CID 90429206
3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol
CID 90429209
9-[3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90396613
[(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid
CID 89399143
N-[2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 123484121
dipentyl (2S)-2-[[[1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate
CID 134815087
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-decoxyphosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-octadecoxyphosphinic acid;9-[(2R)-2-[[methyl(octoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 157454370
[1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 11973994

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-[[(Z)-octadec-9-enyl]amino]-3-oxopropyl]phenoxy]-[[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid?
The IUPAC name of [4-[(2S)-2-amino-3-[[(Z)-octadec-9-enyl]amino]-3-oxopropyl]phenoxy]-[[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid (CID 139454185) is [4-[(2S)-2-amino-3-[[(Z)-octadec-9-enyl]amino]-3-oxopropyl]phenoxy]-[[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid.
What is the SMILES notation for [4-[(2S)-2-amino-3-[[(Z)-octadec-9-enyl]amino]-3-oxopropyl]phenoxy]-[[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid?
The canonical SMILES for [4-[(2S)-2-amino-3-[[(Z)-octadec-9-enyl]amino]-3-oxopropyl]phenoxy]-[[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid is CCCCCCCC/C=C\CCCCCCCCNC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)CO[C@H](CO)Cn2cnc3c(N)ncnc32)cc1.
What is the InChIKey of [4-[(2S)-2-amino-3-[[(Z)-octadec-9-enyl]amino]-3-oxopropyl]phenoxy]-[[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid?
The InChIKey is BHZBMENCPPDLDK-YWUGPAMUSA-N. The full InChI is InChI=1S/C36H58N7O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-39-36(45)32(37)23-29-18-20-30(21-19-29)49-50(46,47)28-48-31(25-44)24-43-27-42-33-34(38)40-26-41-35(33)43/h9-10,18-21,26-27,31-32,44H,2-8,11-17,22-25,28,37H2,1H3,(H,39,45)(H,46,47)(H2,38,40,41)/b10-9-/t31-,32-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-[[(Z)-octadec-9-enyl]amino]-3-oxopropyl]phenoxy]-[[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid?
[4-[(2S)-2-amino-3-[[(Z)-octadec-9-enyl]amino]-3-oxopropyl]phenoxy]-[[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid has a molecular weight of 715.88 g/mol, XLogP of 6.03, 27 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-[[(Z)-octadec-9-enyl]amino]-3-oxopropyl]phenoxy]-[[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid is sourced from PubChem (CID 139454185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).