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

C10H14N5Na2O6P — CID 164616417

IUPACdisodium;2-[1-(6-aminopurin-9-yl)-2-(phosphonatomethoxy)ethoxy]ethanol
SMILESNc1ncnc2c1ncn2C(COCP(=O)([O-])[O-])OCCO.[Na+].[Na+]
InChIInChI=1S/C10H16N5O6P.2Na/c11-9-8-10(13-4-12-9)15(5-14-8)7(21-2-1-16)3-20-6-22(17,18)19;;/h4-5,7,16H,1-3,6H2,(H2,11,12,13)(H2,17,18,19);;/q;2*+1/p-2
InChIKeyGYXMXIBUQBMJLY-UHFFFAOYSA-L
MW377.21 g/mol
LogP-8.19
Rot. Bonds8

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

disodium;2-[1-(6-aminopurin-9-yl)-2-(phosphonatomethoxy)ethoxy]ethanol (PubChem CID 164616417) has the molecular formula C10H14N5Na2O6P and a molecular weight of 377.21 g/mol. Its IUPAC name is disodium;2-[1-(6-aminopurin-9-yl)-2-(phosphonatomethoxy)ethoxy]ethanol.

Molecular Properties

Compound Namedisodium;2-[1-(6-aminopurin-9-yl)-2-(phosphonatomethoxy)ethoxy]ethanol
PubChem CID164616417
Molecular FormulaC10H14N5Na2O6P
Molecular Weight377.21 g/mol
Exact Mass377.05
IUPAC Namedisodium;2-[1-(6-aminopurin-9-yl)-2-(phosphonatomethoxy)ethoxy]ethanol
SMILESNc1ncnc2c1ncn2C(COCP(=O)([O-])[O-])OCCO.[Na+].[Na+]
InChIInChI=1S/C10H16N5O6P.2Na/c11-9-8-10(13-4-12-9)15(5-14-8)7(21-2-1-16)3-20-6-22(17,18)19;;/h4-5,7,16H,1-3,6H2,(H2,11,12,13)(H2,17,18,19);;/q;2*+1/p-2
InChIKeyGYXMXIBUQBMJLY-UHFFFAOYSA-L
XLogP-8.19
TPSA171.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.21
LogP ≤ 5-8.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;2-[1-(6-aminopurin-9-yl)-2-(phosphonatomethoxy)ethoxy]ethanol?
The IUPAC name of disodium;2-[1-(6-aminopurin-9-yl)-2-(phosphonatomethoxy)ethoxy]ethanol (CID 164616417) is disodium;2-[1-(6-aminopurin-9-yl)-2-(phosphonatomethoxy)ethoxy]ethanol.
What is the SMILES notation for disodium;2-[1-(6-aminopurin-9-yl)-2-(phosphonatomethoxy)ethoxy]ethanol?
The canonical SMILES for disodium;2-[1-(6-aminopurin-9-yl)-2-(phosphonatomethoxy)ethoxy]ethanol is Nc1ncnc2c1ncn2C(COCP(=O)([O-])[O-])OCCO.[Na+].[Na+].
What is the InChIKey of disodium;2-[1-(6-aminopurin-9-yl)-2-(phosphonatomethoxy)ethoxy]ethanol?
The InChIKey is GYXMXIBUQBMJLY-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H16N5O6P.2Na/c11-9-8-10(13-4-12-9)15(5-14-8)7(21-2-1-16)3-20-6-22(17,18)19;;/h4-5,7,16H,1-3,6H2,(H2,11,12,13)(H2,17,18,19);;/q;2*+1/p-2.
What are the key properties of disodium;2-[1-(6-aminopurin-9-yl)-2-(phosphonatomethoxy)ethoxy]ethanol?
disodium;2-[1-(6-aminopurin-9-yl)-2-(phosphonatomethoxy)ethoxy]ethanol has a molecular weight of 377.21 g/mol, XLogP of -8.19, 8 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)-2-(phosphonatomethoxy)ethoxy]ethanol is sourced from PubChem (CID 164616417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).