disodium;1-[6-(2-hydroxyethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol

C11H16N5Na2O6P — CID 11165232

IUPACdisodium;1-[6-(2-hydroxyethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
SMILESO=P([O-])([O-])COCC(O)Cn1cnc2c(NCCO)ncnc21.[Na+].[Na+]
InChIInChI=1S/C11H18N5O6P.2Na/c17-2-1-12-10-9-11(14-5-13-10)16(6-15-9)3-8(18)4-22-7-23(19,20)21;;/h5-6,8,17-18H,1-4,7H2,(H,12,13,14)(H2,19,20,21);;/q;2*+1/p-2
InChIKeyLARISYKOIDESHR-UHFFFAOYSA-L
MW391.23 g/mol
LogP-8.51
Rot. Bonds9

About disodium;1-[6-(2-hydroxyethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol

disodium;1-[6-(2-hydroxyethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol (PubChem CID 11165232) has the molecular formula C11H16N5Na2O6P and a molecular weight of 391.23 g/mol. Its IUPAC name is disodium;1-[6-(2-hydroxyethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol.

Molecular Properties

Compound Namedisodium;1-[6-(2-hydroxyethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
PubChem CID11165232
Molecular FormulaC11H16N5Na2O6P
Molecular Weight391.23 g/mol
Exact Mass391.06
IUPAC Namedisodium;1-[6-(2-hydroxyethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
SMILESO=P([O-])([O-])COCC(O)Cn1cnc2c(NCCO)ncnc21.[Na+].[Na+]
InChIInChI=1S/C11H18N5O6P.2Na/c17-2-1-12-10-9-11(14-5-13-10)16(6-15-9)3-8(18)4-22-7-23(19,20)21;;/h5-6,8,17-18H,1-4,7H2,(H,12,13,14)(H2,19,20,21);;/q;2*+1/p-2
InChIKeyLARISYKOIDESHR-UHFFFAOYSA-L
XLogP-8.51
TPSA168.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.23
LogP ≤ 5-8.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid
CID 11350247
disodium;1-[6-(dimethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
CID 11314841
disodium;1-[2-amino-6-[2-(dimethylamino)ethylamino]purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
CID 11441870
(2S)-1-ethoxy-3-[6-(propan-2-ylamino)purin-9-yl]propan-2-ol
CID 99839843
(2S)-1-[6-(benzylamino)purin-9-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 52522679
[(2S)-1-[6-[2-(dimethylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 6320129
disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol
CID 164620739
[(2R)-1-[6-[2-(5-sulfanylpentanoylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 138554856
[(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid
CID 135336572
(2R)-1-[6-(benzylamino)purin-9-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 95290210
(2S)-1-[6-(benzylamino)purin-9-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 95290211
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate
CID 176583496

Frequently Asked Questions

What is the IUPAC name of disodium;1-[6-(2-hydroxyethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol?
The IUPAC name of disodium;1-[6-(2-hydroxyethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol (CID 11165232) is disodium;1-[6-(2-hydroxyethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol.
What is the SMILES notation for disodium;1-[6-(2-hydroxyethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol?
The canonical SMILES for disodium;1-[6-(2-hydroxyethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol is O=P([O-])([O-])COCC(O)Cn1cnc2c(NCCO)ncnc21.[Na+].[Na+].
What is the InChIKey of disodium;1-[6-(2-hydroxyethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol?
The InChIKey is LARISYKOIDESHR-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H18N5O6P.2Na/c17-2-1-12-10-9-11(14-5-13-10)16(6-15-9)3-8(18)4-22-7-23(19,20)21;;/h5-6,8,17-18H,1-4,7H2,(H,12,13,14)(H2,19,20,21);;/q;2*+1/p-2.
What are the key properties of disodium;1-[6-(2-hydroxyethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol?
disodium;1-[6-(2-hydroxyethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol has a molecular weight of 391.23 g/mol, XLogP of -8.51, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-[6-(2-hydroxyethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol is sourced from PubChem (CID 11165232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).