[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-(2-octadecoxyethoxycarbonyl)phosphinic acid

C30H54N5O9P — CID 135545962

IUPAC[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-(2-octadecoxyethoxycarbonyl)phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCOCCOC(=O)P(=O)(O)OC[C@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C30H54N5O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-41-19-20-42-30(38)45(39,40)44-22-25(21-36)43-24-35-23-32-26-27(35)33-29(31)34-28(26)37/h23,25,36H,2-22,24H2,1H3,(H,39,40)(H3,31,33,34,37)/t25-/m0/s1
InChIKeyNSJWNZKTSIIZDO-VWLOTQADSA-N
MW659.76 g/mol
LogP5.65
Rot. Bonds28

About [(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-(2-octadecoxyethoxycarbonyl)phosphinic acid

[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-(2-octadecoxyethoxycarbonyl)phosphinic acid (PubChem CID 135545962) has the molecular formula C30H54N5O9P and a molecular weight of 659.76 g/mol. Its IUPAC name is [(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-(2-octadecoxyethoxycarbonyl)phosphinic acid.

Molecular Properties

Compound Name[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-(2-octadecoxyethoxycarbonyl)phosphinic acid
PubChem CID135545962
Molecular FormulaC30H54N5O9P
Molecular Weight659.76 g/mol
Exact Mass659.37
IUPAC Name[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-(2-octadecoxyethoxycarbonyl)phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCOCCOC(=O)P(=O)(O)OC[C@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C30H54N5O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-41-19-20-42-30(38)45(39,40)44-22-25(21-36)43-24-35-23-32-26-27(35)33-29(31)34-28(26)37/h23,25,36H,2-22,24H2,1H3,(H,39,40)(H3,31,33,34,37)/t25-/m0/s1
InChIKeyNSJWNZKTSIIZDO-VWLOTQADSA-N
XLogP5.65
TPSA201.11 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.76
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-(2-octadecoxyethoxycarbonyl)phosphinic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2-hydroxy-3-octadecoxypropyl) hydrogen phosphate
CID 135487859
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one
CID 135745171
2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
CID 135531228
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate
CID 135937374
[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate
CID 135543634
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate
CID 135465921
2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron
CID 173361717
2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one
CID 135745173
2-amino-9-octyl-1H-purin-6-one
CID 135415590
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclobutane-1-carboxylate
CID 139679517

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-(2-octadecoxyethoxycarbonyl)phosphinic acid?
The IUPAC name of [(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-(2-octadecoxyethoxycarbonyl)phosphinic acid (CID 135545962) is [(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-(2-octadecoxyethoxycarbonyl)phosphinic acid.
What is the SMILES notation for [(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-(2-octadecoxyethoxycarbonyl)phosphinic acid?
The canonical SMILES for [(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-(2-octadecoxyethoxycarbonyl)phosphinic acid is CCCCCCCCCCCCCCCCCCOCCOC(=O)P(=O)(O)OC[C@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-(2-octadecoxyethoxycarbonyl)phosphinic acid?
The InChIKey is NSJWNZKTSIIZDO-VWLOTQADSA-N. The full InChI is InChI=1S/C30H54N5O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-41-19-20-42-30(38)45(39,40)44-22-25(21-36)43-24-35-23-32-26-27(35)33-29(31)34-28(26)37/h23,25,36H,2-22,24H2,1H3,(H,39,40)(H3,31,33,34,37)/t25-/m0/s1.
What are the key properties of [(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-(2-octadecoxyethoxycarbonyl)phosphinic acid?
[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-(2-octadecoxyethoxycarbonyl)phosphinic acid has a molecular weight of 659.76 g/mol, XLogP of 5.65, 28 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-(2-octadecoxyethoxycarbonyl)phosphinic acid is sourced from PubChem (CID 135545962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).