potassium 2-[1-(6-aminopurin-9-yl)-2-hydroxy-2-sulfoethoxy]-1,3-dihydroxypropane-1-sulfonic acid

C10H15KN5O10S2+ — CID 54611613

IUPACpotassium 2-[1-(6-aminopurin-9-yl)-2-hydroxy-2-sulfoethoxy]-1,3-dihydroxypropane-1-sulfonic acid
SMILESNc1ncnc2c1ncn2C(OC(CO)C(O)S(=O)(=O)O)C(O)S(=O)(=O)O.[K+]
InChIInChI=1S/C10H15N5O10S2.K/c11-6-5-7(13-2-12-6)15(3-14-5)8(10(18)27(22,23)24)25-4(1-16)9(17)26(19,20)21;/h2-4,8-10,16-18H,1H2,(H2,11,12,13)(H,19,20,21)(H,22,23,24);/q;+1
InChIKeyNXFPIILIFVOREF-UHFFFAOYSA-N
MW468.49 g/mol
LogP-6.30
Rot. Bonds8

About potassium 2-[1-(6-aminopurin-9-yl)-2-hydroxy-2-sulfoethoxy]-1,3-dihydroxypropane-1-sulfonic acid

potassium 2-[1-(6-aminopurin-9-yl)-2-hydroxy-2-sulfoethoxy]-1,3-dihydroxypropane-1-sulfonic acid (PubChem CID 54611613) has the molecular formula C10H15KN5O10S2+ and a molecular weight of 468.49 g/mol. Its IUPAC name is potassium 2-[1-(6-aminopurin-9-yl)-2-hydroxy-2-sulfoethoxy]-1,3-dihydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Namepotassium 2-[1-(6-aminopurin-9-yl)-2-hydroxy-2-sulfoethoxy]-1,3-dihydroxypropane-1-sulfonic acid
PubChem CID54611613
Molecular FormulaC10H15KN5O10S2+
Molecular Weight468.49 g/mol
Exact Mass467.99
IUPAC Namepotassium 2-[1-(6-aminopurin-9-yl)-2-hydroxy-2-sulfoethoxy]-1,3-dihydroxypropane-1-sulfonic acid
SMILESNc1ncnc2c1ncn2C(OC(CO)C(O)S(=O)(=O)O)C(O)S(=O)(=O)O.[K+]
InChIInChI=1S/C10H15N5O10S2.K/c11-6-5-7(13-2-12-6)15(3-14-5)8(10(18)27(22,23)24)25-4(1-16)9(17)26(19,20)21;/h2-4,8-10,16-18H,1H2,(H2,11,12,13)(H,19,20,21)(H,22,23,24);/q;+1
InChIKeyNXFPIILIFVOREF-UHFFFAOYSA-N
XLogP-6.30
TPSA248.28 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500468.49
LogP ≤ 5-6.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol
CID 121245886
[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate
CID 175123312
2-(6-aminopurin-9-yl)pentane-1,4-diol
CID 58657770
1-(6-aminopurin-9-yl)hexane-1,6-diol
CID 67892821
[(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate
CID 173465381
(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-dihydroxyphosphinothioyloxy-3-hydroxypropan-2-yl]oxypropan-2-ol
CID 130355888
(3R,5R)-5-(6-aminopurin-9-yl)-5-methoxypentane-1,3-diol
CID 139454133
(2R)-2-amino-2-(6-aminopurin-9-yl)acetic acid
CID 40601282
(2R)-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]butan-1-ol
CID 171447656
disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol
CID 164620739
(2R,3R)-6-(6-aminopurin-9-yl)-2,3-dimethyloct-7-ene-1,4,5-triol
CID 155409113
sodium;1-(6-aminopurin-9-yl)-4-methanidylpentan-1-ol;propane
CID 155737450

Frequently Asked Questions

What is the IUPAC name of potassium 2-[1-(6-aminopurin-9-yl)-2-hydroxy-2-sulfoethoxy]-1,3-dihydroxypropane-1-sulfonic acid?
The IUPAC name of potassium 2-[1-(6-aminopurin-9-yl)-2-hydroxy-2-sulfoethoxy]-1,3-dihydroxypropane-1-sulfonic acid (CID 54611613) is potassium 2-[1-(6-aminopurin-9-yl)-2-hydroxy-2-sulfoethoxy]-1,3-dihydroxypropane-1-sulfonic acid.
What is the SMILES notation for potassium 2-[1-(6-aminopurin-9-yl)-2-hydroxy-2-sulfoethoxy]-1,3-dihydroxypropane-1-sulfonic acid?
The canonical SMILES for potassium 2-[1-(6-aminopurin-9-yl)-2-hydroxy-2-sulfoethoxy]-1,3-dihydroxypropane-1-sulfonic acid is Nc1ncnc2c1ncn2C(OC(CO)C(O)S(=O)(=O)O)C(O)S(=O)(=O)O.[K+].
What is the InChIKey of potassium 2-[1-(6-aminopurin-9-yl)-2-hydroxy-2-sulfoethoxy]-1,3-dihydroxypropane-1-sulfonic acid?
The InChIKey is NXFPIILIFVOREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O10S2.K/c11-6-5-7(13-2-12-6)15(3-14-5)8(10(18)27(22,23)24)25-4(1-16)9(17)26(19,20)21;/h2-4,8-10,16-18H,1H2,(H2,11,12,13)(H,19,20,21)(H,22,23,24);/q;+1.
What are the key properties of potassium 2-[1-(6-aminopurin-9-yl)-2-hydroxy-2-sulfoethoxy]-1,3-dihydroxypropane-1-sulfonic acid?
potassium 2-[1-(6-aminopurin-9-yl)-2-hydroxy-2-sulfoethoxy]-1,3-dihydroxypropane-1-sulfonic acid has a molecular weight of 468.49 g/mol, XLogP of -6.30, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[1-(6-aminopurin-9-yl)-2-hydroxy-2-sulfoethoxy]-1,3-dihydroxypropane-1-sulfonic acid is sourced from PubChem (CID 54611613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).