disodium;[(2R,3S,5R)-5-[6-(dimethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl phosphate

C12H16N5Na2O6P — CID 169439521

IUPACdisodium;[(2R,3S,5R)-5-[6-(dimethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl phosphate
SMILESCN(C)c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1.[Na+].[Na+]
InChIInChI=1S/C12H18N5O6P.2Na/c1-16(2)11-10-12(14-5-13-11)17(6-15-10)9-3-7(18)8(23-9)4-22-24(19,20)21;;/h5-9,18H,3-4H2,1-2H3,(H2,19,20,21);;/q;2*+1/p-2/t7-,8+,9+;;/m0../s1
InChIKeyHXJOEINTSIVUEE-CVTHISEESA-L
MW403.24 g/mol
LogP-7.61
Rot. Bonds5

About disodium;[(2R,3S,5R)-5-[6-(dimethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl phosphate

disodium;[(2R,3S,5R)-5-[6-(dimethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl phosphate (PubChem CID 169439521) has the molecular formula C12H16N5Na2O6P and a molecular weight of 403.24 g/mol. Its IUPAC name is disodium;[(2R,3S,5R)-5-[6-(dimethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Namedisodium;[(2R,3S,5R)-5-[6-(dimethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl phosphate
PubChem CID169439521
Molecular FormulaC12H16N5Na2O6P
Molecular Weight403.24 g/mol
Exact Mass403.06
IUPAC Namedisodium;[(2R,3S,5R)-5-[6-(dimethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl phosphate
SMILESCN(C)c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1.[Na+].[Na+]
InChIInChI=1S/C12H18N5O6P.2Na/c1-16(2)11-10-12(14-5-13-11)17(6-15-10)9-3-7(18)8(23-9)4-22-24(19,20)21;;/h5-9,18H,3-4H2,1-2H3,(H2,19,20,21);;/q;2*+1/p-2/t7-,8+,9+;;/m0../s1
InChIKeyHXJOEINTSIVUEE-CVTHISEESA-L
XLogP-7.61
TPSA148.72 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.24
LogP ≤ 5-7.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 67241978
disodium;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dioxidophosphinothioyloxymethyl)oxolan-3-ol
CID 90474395
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 88971157
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 59400491
CID 131880854
CID 131880854
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 54550870
[[5-(6-ethylpurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88982690
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 170896619

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R,3S,5R)-5-[6-(dimethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl phosphate?
The IUPAC name of disodium;[(2R,3S,5R)-5-[6-(dimethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl phosphate (CID 169439521) is disodium;[(2R,3S,5R)-5-[6-(dimethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl phosphate.
What is the SMILES notation for disodium;[(2R,3S,5R)-5-[6-(dimethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl phosphate?
The canonical SMILES for disodium;[(2R,3S,5R)-5-[6-(dimethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl phosphate is CN(C)c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1.[Na+].[Na+].
What is the InChIKey of disodium;[(2R,3S,5R)-5-[6-(dimethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl phosphate?
The InChIKey is HXJOEINTSIVUEE-CVTHISEESA-L. The full InChI is InChI=1S/C12H18N5O6P.2Na/c1-16(2)11-10-12(14-5-13-11)17(6-15-10)9-3-7(18)8(23-9)4-22-24(19,20)21;;/h5-9,18H,3-4H2,1-2H3,(H2,19,20,21);;/q;2*+1/p-2/t7-,8+,9+;;/m0../s1.
What are the key properties of disodium;[(2R,3S,5R)-5-[6-(dimethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl phosphate?
disodium;[(2R,3S,5R)-5-[6-(dimethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 403.24 g/mol, XLogP of -7.61, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R,3S,5R)-5-[6-(dimethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 169439521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).