[2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid

C10H16N5O6P — CID 19993507

IUPAC[2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid
SMILESNc1ncnc2c1ncn2OCC(CO)COCP(=O)(O)O
InChIInChI=1S/C10H16N5O6P/c11-9-8-10(13-4-12-9)15(5-14-8)21-3-7(1-16)2-20-6-22(17,18)19/h4-5,7,16H,1-3,6H2,(H2,11,12,13)(H2,17,18,19)
InChIKeyHZNJMIWFIGBFGA-UHFFFAOYSA-N
MW333.24 g/mol
LogP-1.40
Rot. Bonds8

About [2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid

[2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid (PubChem CID 19993507) has the molecular formula C10H16N5O6P and a molecular weight of 333.24 g/mol. Its IUPAC name is [2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid.

Molecular Properties

Compound Name[2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid
PubChem CID19993507
Molecular FormulaC10H16N5O6P
Molecular Weight333.24 g/mol
Exact Mass333.08
IUPAC Name[2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid
SMILESNc1ncnc2c1ncn2OCC(CO)COCP(=O)(O)O
InChIInChI=1S/C10H16N5O6P/c11-9-8-10(13-4-12-9)15(5-14-8)21-3-7(1-16)2-20-6-22(17,18)19/h4-5,7,16H,1-3,6H2,(H2,11,12,13)(H2,17,18,19)
InChIKeyHZNJMIWFIGBFGA-UHFFFAOYSA-N
XLogP-1.40
TPSA165.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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
2-[(6-aminopurin-9-yl)oxymethyl]-4-diethoxyphosphorylbutan-1-ol
CID 19808652
[1-(6-aminopurin-9-yl)oxy-3-hydroxypropan-2-yl]oxymethyl-ethoxyphosphinic acid
CID 54445311
[4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid
CID 57180182
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol
CID 164620739
[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
CID 25212692
[(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid
CID 6474323
2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 10363787
9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine
CID 69163961
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670

Frequently Asked Questions

What is the IUPAC name of [2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid?
The IUPAC name of [2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid (CID 19993507) is [2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid.
What is the SMILES notation for [2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid?
The canonical SMILES for [2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid is Nc1ncnc2c1ncn2OCC(CO)COCP(=O)(O)O.
What is the InChIKey of [2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid?
The InChIKey is HZNJMIWFIGBFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N5O6P/c11-9-8-10(13-4-12-9)15(5-14-8)21-3-7(1-16)2-20-6-22(17,18)19/h4-5,7,16H,1-3,6H2,(H2,11,12,13)(H2,17,18,19).
What are the key properties of [2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid?
[2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid has a molecular weight of 333.24 g/mol, XLogP of -1.40, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid is sourced from PubChem (CID 19993507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).