3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid

C18H20N6O7S — CID 46876336

IUPAC3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid
SMILESCNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc(S(=O)(=O)O)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H20N6O7S/c1-19-17(27)14-12(25)13(26)18(31-14)24-8-23-11-15(21-7-22-16(11)24)20-6-9-3-2-4-10(5-9)32(28,29)30/h2-5,7-8,12-14,18,25-26H,6H2,1H3,(H,19,27)(H,20,21,22)(H,28,29,30)/t12-,13+,14-,18?/m0/s1
InChIKeyYLBLAXOLWOEPLP-CDJKEZFESA-N
MW464.46 g/mol
LogP-0.95
Rot. Bonds6

About 3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid

3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid (PubChem CID 46876336) has the molecular formula C18H20N6O7S and a molecular weight of 464.46 g/mol. Its IUPAC name is 3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid
PubChem CID46876336
Molecular FormulaC18H20N6O7S
Molecular Weight464.46 g/mol
Exact Mass464.11
IUPAC Name3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid
SMILESCNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc(S(=O)(=O)O)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H20N6O7S/c1-19-17(27)14-12(25)13(26)18(31-14)24-8-23-11-15(21-7-22-16(11)24)20-6-9-3-2-4-10(5-9)32(28,29)30/h2-5,7-8,12-14,18,25-26H,6H2,1H3,(H,19,27)(H,20,21,22)(H,28,29,30)/t12-,13+,14-,18?/m0/s1
InChIKeyYLBLAXOLWOEPLP-CDJKEZFESA-N
XLogP-0.95
TPSA188.79 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.46
LogP ≤ 5-0.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide;prop-1-en-2-olate
CID 86640716
(2S,3S,4R,5R)-N,3,4-trihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 164562562
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
CID 164562335
5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 580397
3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
CID 175465026
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-2-carboxamide
CID 164622009
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(3-nitrophenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 10049042
(2S,3S,4R,5R)-5-[6-[[2-(dimethylamino)-7-methyl-1,3-benzoxazol-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 11477205
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(3-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153248
(3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-[(3-methylphenyl)methylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10094672
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562598
(2S,4S,5R)-3,4-dihydroxy-5-[7-[(3-iodophenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]-N-methyloxolane-2-carboxamide
CID 59649275

Frequently Asked Questions

What is the IUPAC name of 3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid?
The IUPAC name of 3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid (CID 46876336) is 3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid.
What is the SMILES notation for 3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid?
The canonical SMILES for 3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid is CNC(=O)[C@H]1OC(n2cnc3c(NCc4cccc(S(=O)(=O)O)c4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid?
The InChIKey is YLBLAXOLWOEPLP-CDJKEZFESA-N. The full InChI is InChI=1S/C18H20N6O7S/c1-19-17(27)14-12(25)13(26)18(31-14)24-8-23-11-15(21-7-22-16(11)24)20-6-9-3-2-4-10(5-9)32(28,29)30/h2-5,7-8,12-14,18,25-26H,6H2,1H3,(H,19,27)(H,20,21,22)(H,28,29,30)/t12-,13+,14-,18?/m0/s1.
What are the key properties of 3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid?
3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid has a molecular weight of 464.46 g/mol, XLogP of -0.95, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid is sourced from PubChem (CID 46876336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).