disodium;2-[1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol

C11H16N5Na2O6P — CID 164613694

IUPACdisodium;2-[1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol
SMILESNc1ncnc2c1ncn2C(CCOCP(=O)([O-])[O-])OCCO.[Na+].[Na+]
InChIInChI=1S/C11H18N5O6P.2Na/c12-10-9-11(14-5-13-10)16(6-15-9)8(22-4-2-17)1-3-21-7-23(18,19)20;;/h5-6,8,17H,1-4,7H2,(H2,12,13,14)(H2,18,19,20);;/q;2*+1/p-2
InChIKeyZZNMCBKFCHNOGX-UHFFFAOYSA-L
MW391.23 g/mol
LogP-7.80
Rot. Bonds9

About disodium;2-[1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol

disodium;2-[1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol (PubChem CID 164613694) has the molecular formula C11H16N5Na2O6P and a molecular weight of 391.23 g/mol. Its IUPAC name is disodium;2-[1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol.

Molecular Properties

Compound Namedisodium;2-[1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol
PubChem CID164613694
Molecular FormulaC11H16N5Na2O6P
Molecular Weight391.23 g/mol
Exact Mass391.06
IUPAC Namedisodium;2-[1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol
SMILESNc1ncnc2c1ncn2C(CCOCP(=O)([O-])[O-])OCCO.[Na+].[Na+]
InChIInChI=1S/C11H18N5O6P.2Na/c12-10-9-11(14-5-13-10)16(6-15-9)8(22-4-2-17)1-3-21-7-23(18,19)20;;/h5-6,8,17H,1-4,7H2,(H2,12,13,14)(H2,18,19,20);;/q;2*+1/p-2
InChIKeyZZNMCBKFCHNOGX-UHFFFAOYSA-L
XLogP-7.80
TPSA171.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.23
LogP ≤ 5-7.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid
CID 164613286
disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol
CID 164620739
[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544
(3R,5R)-5-(6-aminopurin-9-yl)-5-methoxypentane-1,3-diol
CID 139454133
1-(6-aminopurin-9-yl)hexane-1,6-diol
CID 67892821
disodium;9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine
CID 54771818
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine
CID 59288010
[(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid
CID 69163957
2-(6-aminopurin-9-yl)ethoxymethyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate
CID 44581912
[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
CID 25212692
[4-(6-aminopurin-9-yl)oxy-4-hydroxybutoxy]methylphosphonic acid
CID 57180182

Frequently Asked Questions

What is the IUPAC name of disodium;2-[1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol?
The IUPAC name of disodium;2-[1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol (CID 164613694) is disodium;2-[1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol.
What is the SMILES notation for disodium;2-[1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol?
The canonical SMILES for disodium;2-[1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol is Nc1ncnc2c1ncn2C(CCOCP(=O)([O-])[O-])OCCO.[Na+].[Na+].
What is the InChIKey of disodium;2-[1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol?
The InChIKey is ZZNMCBKFCHNOGX-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H18N5O6P.2Na/c12-10-9-11(14-5-13-10)16(6-15-9)8(22-4-2-17)1-3-21-7-23(18,19)20;;/h5-6,8,17H,1-4,7H2,(H2,12,13,14)(H2,18,19,20);;/q;2*+1/p-2.
What are the key properties of disodium;2-[1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol?
disodium;2-[1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol has a molecular weight of 391.23 g/mol, XLogP of -7.80, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol is sourced from PubChem (CID 164613694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).