3-(2,6-diaminopurin-9-yl)oxy-3-(diethoxyphosphorylmethoxy)propan-1-ol

C13H23N6O6P — CID 57189228

IUPAC3-(2,6-diaminopurin-9-yl)oxy-3-(diethoxyphosphorylmethoxy)propan-1-ol
SMILESCCOP(=O)(COC(CCO)On1cnc2c(N)nc(N)nc21)OCC
InChIInChI=1S/C13H23N6O6P/c1-3-23-26(21,24-4-2)8-22-9(5-6-20)25-19-7-16-10-11(14)17-13(15)18-12(10)19/h7,9,20H,3-6,8H2,1-2H3,(H4,14,15,17,18)
InChIKeyXPLYPTLEUQNCLV-UHFFFAOYSA-N
MW390.34 g/mol
LogP0.37
Rot. Bonds11

About 3-(2,6-diaminopurin-9-yl)oxy-3-(diethoxyphosphorylmethoxy)propan-1-ol

3-(2,6-diaminopurin-9-yl)oxy-3-(diethoxyphosphorylmethoxy)propan-1-ol (PubChem CID 57189228) has the molecular formula C13H23N6O6P and a molecular weight of 390.34 g/mol. Its IUPAC name is 3-(2,6-diaminopurin-9-yl)oxy-3-(diethoxyphosphorylmethoxy)propan-1-ol.

Molecular Properties

Compound Name3-(2,6-diaminopurin-9-yl)oxy-3-(diethoxyphosphorylmethoxy)propan-1-ol
PubChem CID57189228
Molecular FormulaC13H23N6O6P
Molecular Weight390.34 g/mol
Exact Mass390.14
IUPAC Name3-(2,6-diaminopurin-9-yl)oxy-3-(diethoxyphosphorylmethoxy)propan-1-ol
SMILESCCOP(=O)(COC(CCO)On1cnc2c(N)nc(N)nc21)OCC
InChIInChI=1S/C13H23N6O6P/c1-3-23-26(21,24-4-2)8-22-9(5-6-20)25-19-7-16-10-11(14)17-13(15)18-12(10)19/h7,9,20H,3-6,8H2,1-2H3,(H4,14,15,17,18)
InChIKeyXPLYPTLEUQNCLV-UHFFFAOYSA-N
XLogP0.37
TPSA169.86 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.34
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-diaminopurin-9-yl)oxy-2-(diethoxyphosphorylmethoxy)propan-1-ol
CID 19795209
[2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
CID 3010212
6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine
CID 118462107
(2,6-diaminopurin-9-yl) [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 87195963
4-(2,6-diaminopurin-9-yl)oxybutylphosphonic acid
CID 3009294
9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine
CID 89080666
3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid
CID 68813433
azanium 2-(2,6-diaminopurin-9-yl)ethoxymethyl-ethoxyphosphinate
CID 10688070
9-[1-[tert-butyl(dimethyl)silyl]oxy-4-(diethoxyphosphorylmethoxy)butan-2-yl]oxypurin-6-amine
CID 19993546
[1-(2,6-diaminopurin-9-yl)-3-ethoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)-3-ethoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid;[(2S)-1-(2,6-diaminopurin-9-yl)-3-ethoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-methoxyethoxy)phosphinic acid;[(2S)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid
CID 159367002
[3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium
CID 512308
2-[(6-aminopurin-9-yl)oxymethyl]-4-diethoxyphosphorylbutan-1-ol
CID 19808652

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diaminopurin-9-yl)oxy-3-(diethoxyphosphorylmethoxy)propan-1-ol?
The IUPAC name of 3-(2,6-diaminopurin-9-yl)oxy-3-(diethoxyphosphorylmethoxy)propan-1-ol (CID 57189228) is 3-(2,6-diaminopurin-9-yl)oxy-3-(diethoxyphosphorylmethoxy)propan-1-ol.
What is the SMILES notation for 3-(2,6-diaminopurin-9-yl)oxy-3-(diethoxyphosphorylmethoxy)propan-1-ol?
The canonical SMILES for 3-(2,6-diaminopurin-9-yl)oxy-3-(diethoxyphosphorylmethoxy)propan-1-ol is CCOP(=O)(COC(CCO)On1cnc2c(N)nc(N)nc21)OCC.
What is the InChIKey of 3-(2,6-diaminopurin-9-yl)oxy-3-(diethoxyphosphorylmethoxy)propan-1-ol?
The InChIKey is XPLYPTLEUQNCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N6O6P/c1-3-23-26(21,24-4-2)8-22-9(5-6-20)25-19-7-16-10-11(14)17-13(15)18-12(10)19/h7,9,20H,3-6,8H2,1-2H3,(H4,14,15,17,18).
What are the key properties of 3-(2,6-diaminopurin-9-yl)oxy-3-(diethoxyphosphorylmethoxy)propan-1-ol?
3-(2,6-diaminopurin-9-yl)oxy-3-(diethoxyphosphorylmethoxy)propan-1-ol has a molecular weight of 390.34 g/mol, XLogP of 0.37, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-diaminopurin-9-yl)oxy-3-(diethoxyphosphorylmethoxy)propan-1-ol is sourced from PubChem (CID 57189228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).