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

C11H16N5Na2O5P — CID 11314841

IUPACdisodium;1-[6-(dimethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
SMILESCN(C)c1ncnc2c1ncn2CC(O)COCP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C11H18N5O5P.2Na/c1-15(2)10-9-11(13-5-12-10)16(6-14-9)3-8(17)4-21-7-22(18,19)20;;/h5-6,8,17H,3-4,7H2,1-2H3,(H2,18,19,20);;/q;2*+1/p-2
InChIKeyFSDIBQPKSBEKKM-UHFFFAOYSA-L
MW375.23 g/mol
LogP-7.85
Rot. Bonds7

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

disodium;1-[6-(dimethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol (PubChem CID 11314841) has the molecular formula C11H16N5Na2O5P and a molecular weight of 375.23 g/mol. Its IUPAC name is disodium;1-[6-(dimethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol.

Molecular Properties

Compound Namedisodium;1-[6-(dimethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
PubChem CID11314841
Molecular FormulaC11H16N5Na2O5P
Molecular Weight375.23 g/mol
Exact Mass375.07
IUPAC Namedisodium;1-[6-(dimethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
SMILESCN(C)c1ncnc2c1ncn2CC(O)COCP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C11H18N5O5P.2Na/c1-15(2)10-9-11(13-5-12-10)16(6-14-9)3-8(17)4-21-7-22(18,19)20;;/h5-6,8,17H,3-4,7H2,1-2H3,(H2,18,19,20);;/q;2*+1/p-2
InChIKeyFSDIBQPKSBEKKM-UHFFFAOYSA-L
XLogP-7.85
TPSA139.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 5-7.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

disodium;1-[6-(2-hydroxyethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
CID 11165232
1-amino-3-[6-(dimethylamino)purin-9-yl]propan-2-ol;hydrochloride
CID 54600646
3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid
CID 11230471
disodium;1-[2-amino-6-[2-(dimethylamino)ethylamino]purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
CID 11441870
[2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid
CID 11350247
(2S)-1-ethoxy-3-[6-(propan-2-ylamino)purin-9-yl]propan-2-ol
CID 99839843
[(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid
CID 135336572
disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol
CID 164620739
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767
[1-azido-3-[6-(dimethylamino)purin-9-yl]propan-2-yl] benzoate
CID 13123569
(2S)-3-[6-[methyl(2-methylpentyl)amino]purin-9-yl]propane-1,2-diol
CID 166322354
[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-(dimethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol?
The IUPAC name of disodium;1-[6-(dimethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol (CID 11314841) is disodium;1-[6-(dimethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol.
What is the SMILES notation for disodium;1-[6-(dimethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol?
The canonical SMILES for disodium;1-[6-(dimethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol is CN(C)c1ncnc2c1ncn2CC(O)COCP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;1-[6-(dimethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol?
The InChIKey is FSDIBQPKSBEKKM-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H18N5O5P.2Na/c1-15(2)10-9-11(13-5-12-10)16(6-14-9)3-8(17)4-21-7-22(18,19)20;;/h5-6,8,17H,3-4,7H2,1-2H3,(H2,18,19,20);;/q;2*+1/p-2.
What are the key properties of disodium;1-[6-(dimethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol?
disodium;1-[6-(dimethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol has a molecular weight of 375.23 g/mol, XLogP of -7.85, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-[6-(dimethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol is sourced from PubChem (CID 11314841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).