4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate;yttrium

C17H18N5O6SY- — CID 58701491

IUPAC4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate;yttrium
SMILESNc1ncnc2c1ncn2C1O[C@H](COCc2ccc(S(=O)[O-])cc2)[C@@H](O)[C@H]1O.[Y]
InChIInChI=1S/C17H19N5O6S.Y/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(24)13(23)11(28-17)6-27-5-9-1-3-10(4-2-9)29(25)26;/h1-4,7-8,11,13-14,17,23-24H,5-6H2,(H,25,26)(H2,18,19,20);/p-1/t11-,13-,14-,17?;/m1./s1
InChIKeyQAYIQNIZFZJECH-GFFDYJJASA-M
MW509.33 g/mol
LogP-0.52
Rot. Bonds6

About 4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate;yttrium

4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate;yttrium (PubChem CID 58701491) has the molecular formula C17H18N5O6SY- and a molecular weight of 509.33 g/mol. Its IUPAC name is 4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate;yttrium.

Molecular Properties

Compound Name4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate;yttrium
PubChem CID58701491
Molecular FormulaC17H18N5O6SY-
Molecular Weight509.33 g/mol
Exact Mass509.00
IUPAC Name4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate;yttrium
SMILESNc1ncnc2c1ncn2C1O[C@H](COCc2ccc(S(=O)[O-])cc2)[C@@H](O)[C@H]1O.[Y]
InChIInChI=1S/C17H19N5O6S.Y/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(24)13(23)11(28-17)6-27-5-9-1-3-10(4-2-9)29(25)26;/h1-4,7-8,11,13-14,17,23-24H,5-6H2,(H,25,26)(H2,18,19,20);/p-1/t11-,13-,14-,17?;/m1./s1
InChIKeyQAYIQNIZFZJECH-GFFDYJJASA-M
XLogP-0.52
TPSA168.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.33
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate
CID 161404053
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol
CID 70869411
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(trifluoromethoxy)phenyl]methoxymethyl]oxolane-3,4-diol
CID 70869135
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methoxymethyl]oxolane-3,4-diol
CID 70869469
[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate
CID 46874349
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 23421155
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(prop-2-ynoxymethyl)oxolane-3,4-diol
CID 22885211
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate
CID 175017666
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 57250654
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] selenite
CID 86269846

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate;yttrium?
The IUPAC name of 4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate;yttrium (CID 58701491) is 4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate;yttrium.
What is the SMILES notation for 4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate;yttrium?
The canonical SMILES for 4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate;yttrium is Nc1ncnc2c1ncn2C1O[C@H](COCc2ccc(S(=O)[O-])cc2)[C@@H](O)[C@H]1O.[Y].
What is the InChIKey of 4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate;yttrium?
The InChIKey is QAYIQNIZFZJECH-GFFDYJJASA-M. The full InChI is InChI=1S/C17H19N5O6S.Y/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(24)13(23)11(28-17)6-27-5-9-1-3-10(4-2-9)29(25)26;/h1-4,7-8,11,13-14,17,23-24H,5-6H2,(H,25,26)(H2,18,19,20);/p-1/t11-,13-,14-,17?;/m1./s1.
What are the key properties of 4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate;yttrium?
4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate;yttrium has a molecular weight of 509.33 g/mol, XLogP of -0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate;yttrium is sourced from PubChem (CID 58701491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).