9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine

C14H17N10O4P — CID 69163961

IUPAC9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine
SMILESCC(C)OCP(=O)(On1cnc2c(N)ncnc21)On1cnc2c(N)ncnc21
InChIInChI=1S/C14H17N10O4P/c1-8(2)26-7-29(25,27-23-5-21-9-11(15)17-3-19-13(9)23)28-24-6-22-10-12(16)18-4-20-14(10)24/h3-6,8H,7H2,1-2H3,(H2,15,17,19)(H2,16,18,20)
InChIKeySYVHKTVWEAIGEX-UHFFFAOYSA-N
MW420.33 g/mol
LogP0.26
Rot. Bonds7

About 9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine

9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine (PubChem CID 69163961) has the molecular formula C14H17N10O4P and a molecular weight of 420.33 g/mol. Its IUPAC name is 9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine.

Molecular Properties

Compound Name9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine
PubChem CID69163961
Molecular FormulaC14H17N10O4P
Molecular Weight420.33 g/mol
Exact Mass420.12
IUPAC Name9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine
SMILESCC(C)OCP(=O)(On1cnc2c(N)ncnc21)On1cnc2c(N)ncnc21
InChIInChI=1S/C14H17N10O4P/c1-8(2)26-7-29(25,27-23-5-21-9-11(15)17-3-19-13(9)23)28-24-6-22-10-12(16)18-4-20-14(10)24/h3-6,8H,7H2,1-2H3,(H2,15,17,19)(H2,16,18,20)
InChIKeySYVHKTVWEAIGEX-UHFFFAOYSA-N
XLogP0.26
TPSA184.00 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.33
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R)-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethoxy]propyl]purin-6-amine
CID 172753915
[3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium
CID 11798370
[(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid
CID 69163957
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767
[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate
CID 102095743
[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
CID 25212692
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine
CID 89080666
sodium;(6-aminopurin-9-yl) phosphono hydrogen phosphate;hydride
CID 173307525
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
CID 160797854
[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate
CID 175123312
[(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid
CID 89399143

Frequently Asked Questions

What is the IUPAC name of 9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine?
The IUPAC name of 9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine (CID 69163961) is 9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine.
What is the SMILES notation for 9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine?
The canonical SMILES for 9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine is CC(C)OCP(=O)(On1cnc2c(N)ncnc21)On1cnc2c(N)ncnc21.
What is the InChIKey of 9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine?
The InChIKey is SYVHKTVWEAIGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N10O4P/c1-8(2)26-7-29(25,27-23-5-21-9-11(15)17-3-19-13(9)23)28-24-6-22-10-12(16)18-4-20-14(10)24/h3-6,8H,7H2,1-2H3,(H2,15,17,19)(H2,16,18,20).
What are the key properties of 9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine?
9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine has a molecular weight of 420.33 g/mol, XLogP of 0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine is sourced from PubChem (CID 69163961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).