[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylmethanesulfonic acid

C11H15N5O9S2 — CID 164817715

IUPAC[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylmethanesulfonic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)CS(=O)(=O)O)[C@H](O)C1O
InChIInChI=1S/C11H15N5O9S2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H2,12,13,14)(H,19,20,21)/t5-,7+,8?,11-/m1/s1
InChIKeyOQZZCIRYJAXVEO-INWNYVOZSA-N
MW425.40 g/mol
LogP-2.78
Rot. Bonds6

About [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylmethanesulfonic acid

[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylmethanesulfonic acid (PubChem CID 164817715) has the molecular formula C11H15N5O9S2 and a molecular weight of 425.40 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylmethanesulfonic acid.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylmethanesulfonic acid
PubChem CID164817715
Molecular FormulaC11H15N5O9S2
Molecular Weight425.40 g/mol
Exact Mass425.03
IUPAC Name[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylmethanesulfonic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)CS(=O)(=O)O)[C@H](O)C1O
InChIInChI=1S/C11H15N5O9S2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H2,12,13,14)(H,19,20,21)/t5-,7+,8?,11-/m1/s1
InChIKeyOQZZCIRYJAXVEO-INWNYVOZSA-N
XLogP-2.78
TPSA217.05 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.40
LogP ≤ 5-2.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylmethanesulfonic acid with MolForge

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Related Compounds

[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylmethanesulfonic acid
CID 164817725
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 57250654
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 10902503
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 51407469
methyl N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl]carbamate
CID 25047703
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfo hydrogen phosphate
CID 163657419
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] selenite
CID 86269846
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
methyl 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
CID 131858771
[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate
CID 46874349
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylmethanesulfonic acid?
The IUPAC name of [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylmethanesulfonic acid (CID 164817715) is [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylmethanesulfonic acid.
What is the SMILES notation for [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylmethanesulfonic acid?
The canonical SMILES for [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylmethanesulfonic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)CS(=O)(=O)O)[C@H](O)C1O.
What is the InChIKey of [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylmethanesulfonic acid?
The InChIKey is OQZZCIRYJAXVEO-INWNYVOZSA-N. The full InChI is InChI=1S/C11H15N5O9S2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H2,12,13,14)(H,19,20,21)/t5-,7+,8?,11-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylmethanesulfonic acid?
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylmethanesulfonic acid has a molecular weight of 425.40 g/mol, XLogP of -2.78, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylmethanesulfonic acid is sourced from PubChem (CID 164817715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).