disodium;(1R)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatomethoxy)oxolan-2-yl]ethane-1,2-diol

C12H16N5Na2O8P — CID 51051213

IUPACdisodium;(1R)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatomethoxy)oxolan-2-yl]ethane-1,2-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H](O)CO)[C@H](OCP(=O)([O-])[O-])[C@H]1O.[Na+].[Na+]
InChIInChI=1S/C12H18N5O8P.2Na/c13-10-6-11(15-2-14-10)17(3-16-6)12-7(20)9(24-4-26(21,22)23)8(25-12)5(19)1-18;;/h2-3,5,7-9,12,18-20H,1,4H2,(H2,13,14,15)(H2,21,22,23);;/q;2*+1/p-2/t5-,7-,8+,9-,12-;;/m1../s1
InChIKeyVXRLVZQYPWGLNJ-CYEONEDFSA-L
MW435.24 g/mol
LogP-9.72
Rot. Bonds6

About disodium;(1R)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatomethoxy)oxolan-2-yl]ethane-1,2-diol

disodium;(1R)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatomethoxy)oxolan-2-yl]ethane-1,2-diol (PubChem CID 51051213) has the molecular formula C12H16N5Na2O8P and a molecular weight of 435.24 g/mol. Its IUPAC name is disodium;(1R)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatomethoxy)oxolan-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Namedisodium;(1R)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatomethoxy)oxolan-2-yl]ethane-1,2-diol
PubChem CID51051213
Molecular FormulaC12H16N5Na2O8P
Molecular Weight435.24 g/mol
Exact Mass435.05
IUPAC Namedisodium;(1R)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatomethoxy)oxolan-2-yl]ethane-1,2-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H](O)CO)[C@H](OCP(=O)([O-])[O-])[C@H]1O.[Na+].[Na+]
InChIInChI=1S/C12H18N5O8P.2Na/c13-10-6-11(15-2-14-10)17(3-16-6)12-7(20)9(24-4-26(21,22)23)8(25-12)5(19)1-18;;/h2-3,5,7-9,12,18-20H,1,4H2,(H2,13,14,15)(H2,21,22,23);;/q;2*+1/p-2/t5-,7-,8+,9-,12-;;/m1../s1
InChIKeyVXRLVZQYPWGLNJ-CYEONEDFSA-L
XLogP-9.72
TPSA211.96 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.24
LogP ≤ 5-9.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

sodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 53432418
[(1S)-1-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid
CID 118472759
sodium [(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 23704776
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
CID 134977896
[(2R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] dihydrogen phosphate
CID 67233006
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 23421155
[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 163715181
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 153285943
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 176760140
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 153285921
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 164668227

Frequently Asked Questions

What is the IUPAC name of disodium;(1R)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatomethoxy)oxolan-2-yl]ethane-1,2-diol?
The IUPAC name of disodium;(1R)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatomethoxy)oxolan-2-yl]ethane-1,2-diol (CID 51051213) is disodium;(1R)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatomethoxy)oxolan-2-yl]ethane-1,2-diol.
What is the SMILES notation for disodium;(1R)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatomethoxy)oxolan-2-yl]ethane-1,2-diol?
The canonical SMILES for disodium;(1R)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatomethoxy)oxolan-2-yl]ethane-1,2-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H](O)CO)[C@H](OCP(=O)([O-])[O-])[C@H]1O.[Na+].[Na+].
What is the InChIKey of disodium;(1R)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatomethoxy)oxolan-2-yl]ethane-1,2-diol?
The InChIKey is VXRLVZQYPWGLNJ-CYEONEDFSA-L. The full InChI is InChI=1S/C12H18N5O8P.2Na/c13-10-6-11(15-2-14-10)17(3-16-6)12-7(20)9(24-4-26(21,22)23)8(25-12)5(19)1-18;;/h2-3,5,7-9,12,18-20H,1,4H2,(H2,13,14,15)(H2,21,22,23);;/q;2*+1/p-2/t5-,7-,8+,9-,12-;;/m1../s1.
What are the key properties of disodium;(1R)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatomethoxy)oxolan-2-yl]ethane-1,2-diol?
disodium;(1R)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatomethoxy)oxolan-2-yl]ethane-1,2-diol has a molecular weight of 435.24 g/mol, XLogP of -9.72, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(1R)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatomethoxy)oxolan-2-yl]ethane-1,2-diol is sourced from PubChem (CID 51051213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).