2-[(6-aminopurin-9-yl)oxymethyl]-4-diethoxyphosphorylbutan-1-ol

C14H24N5O5P — CID 19808652

IUPAC2-[(6-aminopurin-9-yl)oxymethyl]-4-diethoxyphosphorylbutan-1-ol
SMILESCCOP(=O)(CCC(CO)COn1cnc2c(N)ncnc21)OCC
InChIInChI=1S/C14H24N5O5P/c1-3-23-25(21,24-4-2)6-5-11(7-20)8-22-19-10-18-12-13(15)16-9-17-14(12)19/h9-11,20H,3-8H2,1-2H3,(H2,15,16,17)
InChIKeyIAUVTAGLFPXRRN-UHFFFAOYSA-N
MW373.35 g/mol
LogP1.10
Rot. Bonds11

About 2-[(6-aminopurin-9-yl)oxymethyl]-4-diethoxyphosphorylbutan-1-ol

2-[(6-aminopurin-9-yl)oxymethyl]-4-diethoxyphosphorylbutan-1-ol (PubChem CID 19808652) has the molecular formula C14H24N5O5P and a molecular weight of 373.35 g/mol. Its IUPAC name is 2-[(6-aminopurin-9-yl)oxymethyl]-4-diethoxyphosphorylbutan-1-ol.

Molecular Properties

Compound Name2-[(6-aminopurin-9-yl)oxymethyl]-4-diethoxyphosphorylbutan-1-ol
PubChem CID19808652
Molecular FormulaC14H24N5O5P
Molecular Weight373.35 g/mol
Exact Mass373.15
IUPAC Name2-[(6-aminopurin-9-yl)oxymethyl]-4-diethoxyphosphorylbutan-1-ol
SMILESCCOP(=O)(CCC(CO)COn1cnc2c(N)ncnc21)OCC
InChIInChI=1S/C14H24N5O5P/c1-3-23-25(21,24-4-2)6-5-11(7-20)8-22-19-10-18-12-13(15)16-9-17-14(12)19/h9-11,20H,3-8H2,1-2H3,(H2,15,16,17)
InChIKeyIAUVTAGLFPXRRN-UHFFFAOYSA-N
XLogP1.10
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[3-[(6-aminopurin-9-yl)oxymethyl]-4-hydroxybutyl]phosphonic acid
CID 3009295
[1-(6-aminopurin-9-yl)oxy-3-hydroxypropan-2-yl]oxymethyl-ethoxyphosphinic acid
CID 54445311
[2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid
CID 19993507
3-(2,6-diaminopurin-9-yl)oxy-2-(diethoxyphosphorylmethoxy)propan-1-ol
CID 19795209
9-[2-(diethoxyphosphorylmethylsulfanyl)ethyl]purin-6-amine
CID 10088910
9-[1-[tert-butyl(dimethyl)silyl]oxy-4-(diethoxyphosphorylmethoxy)butan-2-yl]oxypurin-6-amine
CID 19993546
9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine
CID 89080666
(6-aminopurin-9-yl) acetate
CID 57119110
9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine
CID 69163961
[(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid
CID 6474323
9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine
CID 46186476
1-[2-[5-(6-aminopurin-9-yl)pentoxy]-5-(diethoxyphosphorylmethyl)phenyl]ethanone
CID 46183235

Frequently Asked Questions

What is the IUPAC name of 2-[(6-aminopurin-9-yl)oxymethyl]-4-diethoxyphosphorylbutan-1-ol?
The IUPAC name of 2-[(6-aminopurin-9-yl)oxymethyl]-4-diethoxyphosphorylbutan-1-ol (CID 19808652) is 2-[(6-aminopurin-9-yl)oxymethyl]-4-diethoxyphosphorylbutan-1-ol.
What is the SMILES notation for 2-[(6-aminopurin-9-yl)oxymethyl]-4-diethoxyphosphorylbutan-1-ol?
The canonical SMILES for 2-[(6-aminopurin-9-yl)oxymethyl]-4-diethoxyphosphorylbutan-1-ol is CCOP(=O)(CCC(CO)COn1cnc2c(N)ncnc21)OCC.
What is the InChIKey of 2-[(6-aminopurin-9-yl)oxymethyl]-4-diethoxyphosphorylbutan-1-ol?
The InChIKey is IAUVTAGLFPXRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N5O5P/c1-3-23-25(21,24-4-2)6-5-11(7-20)8-22-19-10-18-12-13(15)16-9-17-14(12)19/h9-11,20H,3-8H2,1-2H3,(H2,15,16,17).
What are the key properties of 2-[(6-aminopurin-9-yl)oxymethyl]-4-diethoxyphosphorylbutan-1-ol?
2-[(6-aminopurin-9-yl)oxymethyl]-4-diethoxyphosphorylbutan-1-ol has a molecular weight of 373.35 g/mol, XLogP of 1.10, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-aminopurin-9-yl)oxymethyl]-4-diethoxyphosphorylbutan-1-ol is sourced from PubChem (CID 19808652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).