disodium;9-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]purin-6-amine

C10H12N5Na2O5P — CID 11222102

IUPACdisodium;9-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]purin-6-amine
SMILESNc1ncnc2c1ncn2[C@H]1C[C@@H](OCP(=O)([O-])[O-])CO1.[Na+].[Na+]
InChIInChI=1S/C10H14N5O5P.2Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-6(2-19-7)20-5-21(16,17)18;;/h3-4,6-7H,1-2,5H2,(H2,11,12,13)(H2,16,17,18);;/q;2*+1/p-2/t6-,7-;;/m1../s1
InChIKeyOKBUPFIGWSCMKB-GPJOBVNKSA-L
MW359.19 g/mol
LogP-7.41
Rot. Bonds4

About disodium;9-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]purin-6-amine

disodium;9-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]purin-6-amine (PubChem CID 11222102) has the molecular formula C10H12N5Na2O5P and a molecular weight of 359.19 g/mol. Its IUPAC name is disodium;9-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]purin-6-amine.

Molecular Properties

Compound Namedisodium;9-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]purin-6-amine
PubChem CID11222102
Molecular FormulaC10H12N5Na2O5P
Molecular Weight359.19 g/mol
Exact Mass359.04
IUPAC Namedisodium;9-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]purin-6-amine
SMILESNc1ncnc2c1ncn2[C@H]1C[C@@H](OCP(=O)([O-])[O-])CO1.[Na+].[Na+]
InChIInChI=1S/C10H14N5O5P.2Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-6(2-19-7)20-5-21(16,17)18;;/h3-4,6-7H,1-2,5H2,(H2,11,12,13)(H2,16,17,18);;/q;2*+1/p-2/t6-,7-;;/m1../s1
InChIKeyOKBUPFIGWSCMKB-GPJOBVNKSA-L
XLogP-7.41
TPSA151.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.19
LogP ≤ 5-7.41
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

diazanium;9-[(1R,4S)-4-(phosphonatomethoxy)cyclopent-2-en-1-yl]purin-6-amine
CID 171628949
[(3R,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethylphosphonic acid
CID 137314788
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
disodium;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dioxidophosphinothioyloxymethyl)oxolan-3-ol
CID 90474395
CID 158496249
CID 158496249
[(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]methyl dihydrogen phosphate
CID 57297101
sodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 53432418
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 59400491
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]oxolan-3-ol
CID 87424362
(2R,3S,4S,5S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 143417477

Frequently Asked Questions

What is the IUPAC name of disodium;9-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]purin-6-amine?
The IUPAC name of disodium;9-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]purin-6-amine (CID 11222102) is disodium;9-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]purin-6-amine.
What is the SMILES notation for disodium;9-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]purin-6-amine?
The canonical SMILES for disodium;9-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]purin-6-amine is Nc1ncnc2c1ncn2[C@H]1C[C@@H](OCP(=O)([O-])[O-])CO1.[Na+].[Na+].
What is the InChIKey of disodium;9-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]purin-6-amine?
The InChIKey is OKBUPFIGWSCMKB-GPJOBVNKSA-L. The full InChI is InChI=1S/C10H14N5O5P.2Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-6(2-19-7)20-5-21(16,17)18;;/h3-4,6-7H,1-2,5H2,(H2,11,12,13)(H2,16,17,18);;/q;2*+1/p-2/t6-,7-;;/m1../s1.
What are the key properties of disodium;9-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]purin-6-amine?
disodium;9-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]purin-6-amine has a molecular weight of 359.19 g/mol, XLogP of -7.41, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;9-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]purin-6-amine is sourced from PubChem (CID 11222102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).