3-(3-dodecylsulfanyldecan-2-yloxy)propyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate

C35H63N4O7PS — CID 135980781

IUPAC3-(3-dodecylsulfanyldecan-2-yloxy)propyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILESCCCCCCCCCCCCSC(CCCCCCC)C(C)OCCCOP(=O)(O)OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]cnc32)O1
InChIInChI=1S/C35H63N4O7PS/c1-4-6-8-10-11-12-13-14-16-18-25-48-31(20-17-15-9-7-5-2)29(3)43-23-19-24-44-47(41,42)45-26-30-21-22-32(46-30)39-28-38-33-34(39)36-27-37-35(33)40/h27-32H,4-26H2,1-3H3,(H,41,42)(H,36,37,40)/t29?,30-,31?,32+/m0/s1
InChIKeyMWQYDFOXLVEVAP-FOUUKQTHSA-N
MW714.95 g/mol
LogP9.11
Rot. Bonds29

About 3-(3-dodecylsulfanyldecan-2-yloxy)propyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate

3-(3-dodecylsulfanyldecan-2-yloxy)propyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 135980781) has the molecular formula C35H63N4O7PS and a molecular weight of 714.95 g/mol. Its IUPAC name is 3-(3-dodecylsulfanyldecan-2-yloxy)propyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name3-(3-dodecylsulfanyldecan-2-yloxy)propyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
PubChem CID135980781
Molecular FormulaC35H63N4O7PS
Molecular Weight714.95 g/mol
Exact Mass714.42
IUPAC Name3-(3-dodecylsulfanyldecan-2-yloxy)propyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILESCCCCCCCCCCCCSC(CCCCCCC)C(C)OCCCOP(=O)(O)OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]cnc32)O1
InChIInChI=1S/C35H63N4O7PS/c1-4-6-8-10-11-12-13-14-16-18-25-48-31(20-17-15-9-7-5-2)29(3)43-23-19-24-44-47(41,42)45-26-30-21-22-32(46-30)39-28-38-33-34(39)36-27-37-35(33)40/h27-32H,4-26H2,1-3H3,(H,41,42)(H,36,37,40)/t29?,30-,31?,32+/m0/s1
InChIKeyMWQYDFOXLVEVAP-FOUUKQTHSA-N
XLogP9.11
TPSA137.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.95
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136592210
sodium [2-ethoxy-3-(octadecanoylamino)propyl] [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 137169156
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3-(3-undecylsulfanyldecan-2-yloxy)propyl hydrogen phosphate
CID 22883976
[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135565968
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135462914
9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957
1-[(2R,4S,5S)-4-azido-5-[[2-octadecoxy-3-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]propoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 135537056
butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 172568202
9-[5-(aminomethyl)oxolan-2-yl]-1H-purin-6-one
CID 146312165
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol
CID 145362148
[2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] [5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135436392
3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941541

Frequently Asked Questions

What is the IUPAC name of 3-(3-dodecylsulfanyldecan-2-yloxy)propyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of 3-(3-dodecylsulfanyldecan-2-yloxy)propyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 135980781) is 3-(3-dodecylsulfanyldecan-2-yloxy)propyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for 3-(3-dodecylsulfanyldecan-2-yloxy)propyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for 3-(3-dodecylsulfanyldecan-2-yloxy)propyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate is CCCCCCCCCCCCSC(CCCCCCC)C(C)OCCCOP(=O)(O)OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]cnc32)O1.
What is the InChIKey of 3-(3-dodecylsulfanyldecan-2-yloxy)propyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is MWQYDFOXLVEVAP-FOUUKQTHSA-N. The full InChI is InChI=1S/C35H63N4O7PS/c1-4-6-8-10-11-12-13-14-16-18-25-48-31(20-17-15-9-7-5-2)29(3)43-23-19-24-44-47(41,42)45-26-30-21-22-32(46-30)39-28-38-33-34(39)36-27-37-35(33)40/h27-32H,4-26H2,1-3H3,(H,41,42)(H,36,37,40)/t29?,30-,31?,32+/m0/s1.
What are the key properties of 3-(3-dodecylsulfanyldecan-2-yloxy)propyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?
3-(3-dodecylsulfanyldecan-2-yloxy)propyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 714.95 g/mol, XLogP of 9.11, 29 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dodecylsulfanyldecan-2-yloxy)propyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 135980781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).