[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-[2-heptadec-15-enoxyethoxy(hydroxy)phosphoryl]oxyphosphinic acid

C28H51N5O9P2 — CID 91215842

IUPAC[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-[2-heptadec-15-enoxyethoxy(hydroxy)phosphoryl]oxyphosphinic acid
SMILESCC=CCCCCCCCCCCCCCCOCCOP(=O)(O)OP(=O)(O)CO[C@H](CO)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C28H51N5O9P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-39-18-19-41-44(37,38)42-43(35,36)24-40-25(21-34)20-33-23-32-26-27(29)30-22-31-28(26)33/h2-3,22-23,25,34H,4-21,24H2,1H3,(H,35,36)(H,37,38)(H2,29,30,31)/t25-/m0/s1
InChIKeyZBZNWZBIIPVKKX-VWLOTQADSA-N
MW663.69 g/mol
LogP5.73
Rot. Bonds27

About [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-[2-heptadec-15-enoxyethoxy(hydroxy)phosphoryl]oxyphosphinic acid

[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-[2-heptadec-15-enoxyethoxy(hydroxy)phosphoryl]oxyphosphinic acid (PubChem CID 91215842) has the molecular formula C28H51N5O9P2 and a molecular weight of 663.69 g/mol. Its IUPAC name is [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-[2-heptadec-15-enoxyethoxy(hydroxy)phosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Name[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-[2-heptadec-15-enoxyethoxy(hydroxy)phosphoryl]oxyphosphinic acid
PubChem CID91215842
Molecular FormulaC28H51N5O9P2
Molecular Weight663.69 g/mol
Exact Mass663.32
IUPAC Name[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-[2-heptadec-15-enoxyethoxy(hydroxy)phosphoryl]oxyphosphinic acid
SMILESCC=CCCCCCCCCCCCCCCOCCOP(=O)(O)OP(=O)(O)CO[C@H](CO)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C28H51N5O9P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-39-18-19-41-44(37,38)42-43(35,36)24-40-25(21-34)20-33-23-32-26-27(29)30-22-31-28(26)33/h2-3,22-23,25,34H,4-21,24H2,1H3,(H,35,36)(H,37,38)(H2,29,30,31)/t25-/m0/s1
InChIKeyZBZNWZBIIPVKKX-VWLOTQADSA-N
XLogP5.73
TPSA201.37 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.69
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 10031478
[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 6479185
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-cyclopropylpentadecoxy)ethoxy]phosphinic acid
CID 156642405
9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine
CID 90429197
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid
CID 153308824
[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
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane
CID 175673398
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
[(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid
CID 89399143
[(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 56676422
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(16,16,16-trifluorohexadecoxy)propoxy]phosphinic acid;azane
CID 166636153

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-[2-heptadec-15-enoxyethoxy(hydroxy)phosphoryl]oxyphosphinic acid?
The IUPAC name of [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-[2-heptadec-15-enoxyethoxy(hydroxy)phosphoryl]oxyphosphinic acid (CID 91215842) is [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-[2-heptadec-15-enoxyethoxy(hydroxy)phosphoryl]oxyphosphinic acid.
What is the SMILES notation for [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-[2-heptadec-15-enoxyethoxy(hydroxy)phosphoryl]oxyphosphinic acid?
The canonical SMILES for [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-[2-heptadec-15-enoxyethoxy(hydroxy)phosphoryl]oxyphosphinic acid is CC=CCCCCCCCCCCCCCCOCCOP(=O)(O)OP(=O)(O)CO[C@H](CO)Cn1cnc2c(N)ncnc21.
What is the InChIKey of [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-[2-heptadec-15-enoxyethoxy(hydroxy)phosphoryl]oxyphosphinic acid?
The InChIKey is ZBZNWZBIIPVKKX-VWLOTQADSA-N. The full InChI is InChI=1S/C28H51N5O9P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-39-18-19-41-44(37,38)42-43(35,36)24-40-25(21-34)20-33-23-32-26-27(29)30-22-31-28(26)33/h2-3,22-23,25,34H,4-21,24H2,1H3,(H,35,36)(H,37,38)(H2,29,30,31)/t25-/m0/s1.
What are the key properties of [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-[2-heptadec-15-enoxyethoxy(hydroxy)phosphoryl]oxyphosphinic acid?
[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-[2-heptadec-15-enoxyethoxy(hydroxy)phosphoryl]oxyphosphinic acid has a molecular weight of 663.69 g/mol, XLogP of 5.73, 27 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-[2-heptadec-15-enoxyethoxy(hydroxy)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 91215842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).