[(2R)-2-[(4S,5S)-5-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfonyloxyethyl] methanesulfonate

C15H23N5O8S2 — CID 11027007

IUPAC[(2R)-2-[(4S,5S)-5-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfonyloxyethyl] methanesulfonate
SMILESCC1(C)O[C@H]([C@@H](COS(C)(=O)=O)OS(C)(=O)=O)[C@H](Cn2cnc3c(N)ncnc32)O1
InChIInChI=1S/C15H23N5O8S2/c1-15(2)26-9(5-20-8-19-11-13(16)17-7-18-14(11)20)12(27-15)10(28-30(4,23)24)6-25-29(3,21)22/h7-10,12H,5-6H2,1-4H3,(H2,16,17,18)/t9-,10+,12-/m0/s1
InChIKeyFYYGWARHGUGGFH-UMNHJUIQSA-N
MW465.51 g/mol
LogP-0.75
Rot. Bonds8

About [(2R)-2-[(4S,5S)-5-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfonyloxyethyl] methanesulfonate

[(2R)-2-[(4S,5S)-5-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfonyloxyethyl] methanesulfonate (PubChem CID 11027007) has the molecular formula C15H23N5O8S2 and a molecular weight of 465.51 g/mol. Its IUPAC name is [(2R)-2-[(4S,5S)-5-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfonyloxyethyl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-2-[(4S,5S)-5-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfonyloxyethyl] methanesulfonate
PubChem CID11027007
Molecular FormulaC15H23N5O8S2
Molecular Weight465.51 g/mol
Exact Mass465.10
IUPAC Name[(2R)-2-[(4S,5S)-5-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfonyloxyethyl] methanesulfonate
SMILESCC1(C)O[C@H]([C@@H](COS(C)(=O)=O)OS(C)(=O)=O)[C@H](Cn2cnc3c(N)ncnc32)O1
InChIInChI=1S/C15H23N5O8S2/c1-15(2)26-9(5-20-8-19-11-13(16)17-7-18-14(11)20)12(27-15)10(28-30(4,23)24)6-25-29(3,21)22/h7-10,12H,5-6H2,1-4H3,(H2,16,17,18)/t9-,10+,12-/m0/s1
InChIKeyFYYGWARHGUGGFH-UMNHJUIQSA-N
XLogP-0.75
TPSA174.82 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(4S,5S)-5-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfonyloxyethyl] methanesulfonate with MolForge

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Related Compounds

9-[[(3aS,5R,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-amine
CID 101070451
[(3aR,4R,6S,6aS)-6-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 101136570
[(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 59960729
(2R,3S,4S,5S)-2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11507438
[(4S,5S)-5-[(1R)-2-benzhydryloxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 102422026
2-[(6-aminopurin-9-yl)methoxy]ethyl sulfamate
CID 10424192
9-[[(1R,2S)-2-diethoxyphosphorylcyclopropyl]methyl]purin-6-amine
CID 15450660
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
9-(3-methoxy-2-phosphanylpropyl)purin-6-amine
CID 57195073
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
[(4S,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate
CID 58971959
[(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate
CID 3011506

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4S,5S)-5-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfonyloxyethyl] methanesulfonate?
The IUPAC name of [(2R)-2-[(4S,5S)-5-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfonyloxyethyl] methanesulfonate (CID 11027007) is [(2R)-2-[(4S,5S)-5-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfonyloxyethyl] methanesulfonate.
What is the SMILES notation for [(2R)-2-[(4S,5S)-5-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfonyloxyethyl] methanesulfonate?
The canonical SMILES for [(2R)-2-[(4S,5S)-5-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfonyloxyethyl] methanesulfonate is CC1(C)O[C@H]([C@@H](COS(C)(=O)=O)OS(C)(=O)=O)[C@H](Cn2cnc3c(N)ncnc32)O1.
What is the InChIKey of [(2R)-2-[(4S,5S)-5-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfonyloxyethyl] methanesulfonate?
The InChIKey is FYYGWARHGUGGFH-UMNHJUIQSA-N. The full InChI is InChI=1S/C15H23N5O8S2/c1-15(2)26-9(5-20-8-19-11-13(16)17-7-18-14(11)20)12(27-15)10(28-30(4,23)24)6-25-29(3,21)22/h7-10,12H,5-6H2,1-4H3,(H2,16,17,18)/t9-,10+,12-/m0/s1.
What are the key properties of [(2R)-2-[(4S,5S)-5-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfonyloxyethyl] methanesulfonate?
[(2R)-2-[(4S,5S)-5-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfonyloxyethyl] methanesulfonate has a molecular weight of 465.51 g/mol, XLogP of -0.75, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4S,5S)-5-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfonyloxyethyl] methanesulfonate is sourced from PubChem (CID 11027007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).