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

C13H22N7Na2O5P — CID 11441870

IUPACdisodium;1-[2-amino-6-[2-(dimethylamino)ethylamino]purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
SMILESCN(C)CCNc1nc(N)nc2c1ncn2CC(O)COCP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C13H24N7O5P.2Na/c1-19(2)4-3-15-11-10-12(18-13(14)17-11)20(7-16-10)5-9(21)6-25-8-26(22,23)24;;/h7,9,21H,3-6,8H2,1-2H3,(H2,22,23,24)(H3,14,15,17,18);;/q;2*+1/p-2
InChIKeyYHYLMINVPSWLDU-UHFFFAOYSA-L
MW433.32 g/mol
LogP-8.36
Rot. Bonds10

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

disodium;1-[2-amino-6-[2-(dimethylamino)ethylamino]purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol (PubChem CID 11441870) has the molecular formula C13H22N7Na2O5P and a molecular weight of 433.32 g/mol. Its IUPAC name is disodium;1-[2-amino-6-[2-(dimethylamino)ethylamino]purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol.

Molecular Properties

Compound Namedisodium;1-[2-amino-6-[2-(dimethylamino)ethylamino]purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
PubChem CID11441870
Molecular FormulaC13H22N7Na2O5P
Molecular Weight433.32 g/mol
Exact Mass433.12
IUPAC Namedisodium;1-[2-amino-6-[2-(dimethylamino)ethylamino]purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
SMILESCN(C)CCNc1nc(N)nc2c1ncn2CC(O)COCP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C13H24N7O5P.2Na/c1-19(2)4-3-15-11-10-12(18-13(14)17-11)20(7-16-10)5-9(21)6-25-8-26(22,23)24;;/h7,9,21H,3-6,8H2,1-2H3,(H2,22,23,24)(H3,14,15,17,18);;/q;2*+1/p-2
InChIKeyYHYLMINVPSWLDU-UHFFFAOYSA-L
XLogP-8.36
TPSA177.54 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.32
LogP ≤ 5-8.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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
disodium;1-[6-(dimethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
CID 11314841
(2R)-1-(2,6-diaminopurin-9-yl)-3-ethoxypropan-2-ol
CID 67450867
[2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid
CID 11350247
[(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 10948316
[(2S)-1-[6-[2-(dimethylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 6320129
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate
CID 176583496
2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid
CID 5271678
2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane
CID 143387020
2-[(2-amino-6-hydrazinylpurin-9-yl)methyl]propane-1,3-diol
CID 15516210
9-[2-[[amino(ethoxy)phosphoryl]methoxy]ethyl]-6-N-prop-2-enylpurine-2,6-diamine
CID 143387019
(2S)-1-(2-amino-6-phenylmethoxypurin-9-yl)-3-methoxypropan-2-ol
CID 67451064

Frequently Asked Questions

What is the IUPAC name of disodium;1-[2-amino-6-[2-(dimethylamino)ethylamino]purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol?
The IUPAC name of disodium;1-[2-amino-6-[2-(dimethylamino)ethylamino]purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol (CID 11441870) is disodium;1-[2-amino-6-[2-(dimethylamino)ethylamino]purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol.
What is the SMILES notation for disodium;1-[2-amino-6-[2-(dimethylamino)ethylamino]purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol?
The canonical SMILES for disodium;1-[2-amino-6-[2-(dimethylamino)ethylamino]purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol is CN(C)CCNc1nc(N)nc2c1ncn2CC(O)COCP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;1-[2-amino-6-[2-(dimethylamino)ethylamino]purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol?
The InChIKey is YHYLMINVPSWLDU-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H24N7O5P.2Na/c1-19(2)4-3-15-11-10-12(18-13(14)17-11)20(7-16-10)5-9(21)6-25-8-26(22,23)24;;/h7,9,21H,3-6,8H2,1-2H3,(H2,22,23,24)(H3,14,15,17,18);;/q;2*+1/p-2.
What are the key properties of disodium;1-[2-amino-6-[2-(dimethylamino)ethylamino]purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol?
disodium;1-[2-amino-6-[2-(dimethylamino)ethylamino]purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol has a molecular weight of 433.32 g/mol, XLogP of -8.36, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-[2-amino-6-[2-(dimethylamino)ethylamino]purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol is sourced from PubChem (CID 11441870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).