[(3R)-3-[diethoxyphosphoryl(difluoro)methyl]-5-[6-(methylamino)purin-9-yl]pentyl] diethyl phosphate

C20H35F2N5O7P2 — CID 101272330

IUPAC[(3R)-3-[diethoxyphosphoryl(difluoro)methyl]-5-[6-(methylamino)purin-9-yl]pentyl] diethyl phosphate
SMILESCCOP(=O)(OCC)OCC[C@@H](CCn1cnc2c(NC)ncnc21)C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C20H35F2N5O7P2/c1-6-30-35(28,31-7-2)20(21,22)16(11-13-34-36(29,32-8-3)33-9-4)10-12-27-15-26-17-18(23-5)24-14-25-19(17)27/h14-16H,6-13H2,1-5H3,(H,23,24,25)/t16-/m1/s1
InChIKeyPLIQJIHIRPMYCU-MRXNPFEDSA-N
MW557.47 g/mol
LogP5.32
Rot. Bonds18

About [(3R)-3-[diethoxyphosphoryl(difluoro)methyl]-5-[6-(methylamino)purin-9-yl]pentyl] diethyl phosphate

[(3R)-3-[diethoxyphosphoryl(difluoro)methyl]-5-[6-(methylamino)purin-9-yl]pentyl] diethyl phosphate (PubChem CID 101272330) has the molecular formula C20H35F2N5O7P2 and a molecular weight of 557.47 g/mol. Its IUPAC name is [(3R)-3-[diethoxyphosphoryl(difluoro)methyl]-5-[6-(methylamino)purin-9-yl]pentyl] diethyl phosphate.

Molecular Properties

Compound Name[(3R)-3-[diethoxyphosphoryl(difluoro)methyl]-5-[6-(methylamino)purin-9-yl]pentyl] diethyl phosphate
PubChem CID101272330
Molecular FormulaC20H35F2N5O7P2
Molecular Weight557.47 g/mol
Exact Mass557.20
IUPAC Name[(3R)-3-[diethoxyphosphoryl(difluoro)methyl]-5-[6-(methylamino)purin-9-yl]pentyl] diethyl phosphate
SMILESCCOP(=O)(OCC)OCC[C@@H](CCn1cnc2c(NC)ncnc21)C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C20H35F2N5O7P2/c1-6-30-35(28,31-7-2)20(21,22)16(11-13-34-36(29,32-8-3)33-9-4)10-12-27-15-26-17-18(23-5)24-14-25-19(17)27/h14-16H,6-13H2,1-5H3,(H,23,24,25)/t16-/m1/s1
InChIKeyPLIQJIHIRPMYCU-MRXNPFEDSA-N
XLogP5.32
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500557.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

9-ethyl-N-methylpurin-6-amine
CID 23389288
9-(3,4-dimethoxybutyl)-N-methylpurin-6-amine
CID 164882038
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
2-[6-(2-methylpropoxycarbonylamino)purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid
CID 25157574
N-[4-[[9-(2-methoxyethyl)purin-6-yl]amino]phenyl]acetamide
CID 155799343
9-[2-(diethoxyphosphorylmethylsulfanyl)ethyl]purin-6-amine
CID 10088910
[1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid
CID 175017276
N-methyl-9-tetradecan-7-ylpurin-6-amine
CID 154963905
1-[2-[5-(6-aminopurin-9-yl)pentoxy]-5-(diethoxyphosphorylmethyl)phenyl]ethanone
CID 46183235
[3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 19349735
9-[[(1R,2S)-2-diethoxyphosphorylcyclopropyl]methyl]purin-6-amine
CID 15450660
9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine
CID 46186476

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[diethoxyphosphoryl(difluoro)methyl]-5-[6-(methylamino)purin-9-yl]pentyl] diethyl phosphate?
The IUPAC name of [(3R)-3-[diethoxyphosphoryl(difluoro)methyl]-5-[6-(methylamino)purin-9-yl]pentyl] diethyl phosphate (CID 101272330) is [(3R)-3-[diethoxyphosphoryl(difluoro)methyl]-5-[6-(methylamino)purin-9-yl]pentyl] diethyl phosphate.
What is the SMILES notation for [(3R)-3-[diethoxyphosphoryl(difluoro)methyl]-5-[6-(methylamino)purin-9-yl]pentyl] diethyl phosphate?
The canonical SMILES for [(3R)-3-[diethoxyphosphoryl(difluoro)methyl]-5-[6-(methylamino)purin-9-yl]pentyl] diethyl phosphate is CCOP(=O)(OCC)OCC[C@@H](CCn1cnc2c(NC)ncnc21)C(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of [(3R)-3-[diethoxyphosphoryl(difluoro)methyl]-5-[6-(methylamino)purin-9-yl]pentyl] diethyl phosphate?
The InChIKey is PLIQJIHIRPMYCU-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H35F2N5O7P2/c1-6-30-35(28,31-7-2)20(21,22)16(11-13-34-36(29,32-8-3)33-9-4)10-12-27-15-26-17-18(23-5)24-14-25-19(17)27/h14-16H,6-13H2,1-5H3,(H,23,24,25)/t16-/m1/s1.
What are the key properties of [(3R)-3-[diethoxyphosphoryl(difluoro)methyl]-5-[6-(methylamino)purin-9-yl]pentyl] diethyl phosphate?
[(3R)-3-[diethoxyphosphoryl(difluoro)methyl]-5-[6-(methylamino)purin-9-yl]pentyl] diethyl phosphate has a molecular weight of 557.47 g/mol, XLogP of 5.32, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[diethoxyphosphoryl(difluoro)methyl]-5-[6-(methylamino)purin-9-yl]pentyl] diethyl phosphate is sourced from PubChem (CID 101272330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).