[(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

C13H17N5O10S2 — CID 164817725

IUPAC[(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
SMILESCOC1OC2[C@@H](O1)[C@@H](COS(=O)(=O)CS(=O)(=O)O)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C13H17N5O10S2/c1-24-13-27-8-6(2-25-30(22,23)5-29(19,20)21)26-12(9(8)28-13)18-4-17-7-10(14)15-3-16-11(7)18/h3-4,6,8-9,12-13H,2,5H2,1H3,(H2,14,15,16)(H,19,20,21)/t6-,8+,9?,12-,13?/m1/s1
InChIKeyFBKXHEWBKUDQBT-HZGNGHQASA-N
MW467.44 g/mol
LogP-1.79
Rot. Bonds7

About [(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

[(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 (PubChem CID 164817725) has the molecular formula C13H17N5O10S2 and a molecular weight of 467.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID164817725
Molecular FormulaC13H17N5O10S2
Molecular Weight467.44 g/mol
Exact Mass467.04
IUPAC Name[(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
SMILESCOC1OC2[C@@H](O1)[C@@H](COS(=O)(=O)CS(=O)(=O)O)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C13H17N5O10S2/c1-24-13-27-8-6(2-25-30(22,23)5-29(19,20)21)26-12(9(8)28-13)18-4-17-7-10(14)15-3-16-11(7)18/h3-4,6,8-9,12-13H,2,5H2,1H3,(H2,14,15,16)(H,19,20,21)/t6-,8+,9?,12-,13?/m1/s1
InChIKeyFBKXHEWBKUDQBT-HZGNGHQASA-N
XLogP-1.79
TPSA204.28 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 5-1.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylmethanesulfonic acid
CID 164817715
9-[(3aR,4R,6R,6aR)-6-[(4,6-dihydroxy-4,6-dioxo-1,3,2,4λ5,6λ5-dioxatriphosphinan-2-yl)oxymethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 42605126
[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] diphenyl phosphate
CID 10919211
[(3aS,4S,6S,6aS)-4-(6-aminopurin-9-yl)-2-ethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 23877788
methyl 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
CID 131858771
methyl N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl]carbamate
CID 25047703
(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 58319615
9-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 56634843
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 6481828
[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 51407469
5-(6-aminopurin-9-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-ol
CID 19076332
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-(4-methoxyphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 11111800

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC1OC2[C@@H](O1)[C@@H](COS(=O)(=O)CS(=O)(=O)O)O[C@H]2n1cnc2c(N)ncnc21.
What is the InChIKey of [(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?
The InChIKey is FBKXHEWBKUDQBT-HZGNGHQASA-N. The full InChI is InChI=1S/C13H17N5O10S2/c1-24-13-27-8-6(2-25-30(22,23)5-29(19,20)21)26-12(9(8)28-13)18-4-17-7-10(14)15-3-16-11(7)18/h3-4,6,8-9,12-13H,2,5H2,1H3,(H2,14,15,16)(H,19,20,21)/t6-,8+,9?,12-,13?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 467.44 g/mol, XLogP of -1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 164817725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).