(2R,3S,5R)-2-(hydroxymethyl)-5-[7-nitro-4-(2,4,6-trimethylphenoxy)imidazo[4,5-c]pyridin-1-yl]oxolan-3-ol

C20H22N4O6 — CID 177444563

IUPAC(2R,3S,5R)-2-(hydroxymethyl)-5-[7-nitro-4-(2,4,6-trimethylphenoxy)imidazo[4,5-c]pyridin-1-yl]oxolan-3-ol
SMILESCc1cc(C)c(Oc2ncc([N+](=O)[O-])c3c2ncn3[C@H]2C[C@H](O)[C@@H](CO)O2)c(C)c1
InChIInChI=1S/C20H22N4O6/c1-10-4-11(2)19(12(3)5-10)30-20-17-18(13(7-21-20)24(27)28)23(9-22-17)16-6-14(26)15(8-25)29-16/h4-5,7,9,14-16,25-26H,6,8H2,1-3H3/t14-,15+,16+/m0/s1
InChIKeyPKIBNYFHQGUSQQ-ARFHVFGLSA-N
MW414.42 g/mol
LogP2.70
Rot. Bonds5

About (2R,3S,5R)-2-(hydroxymethyl)-5-[7-nitro-4-(2,4,6-trimethylphenoxy)imidazo[4,5-c]pyridin-1-yl]oxolan-3-ol

(2R,3S,5R)-2-(hydroxymethyl)-5-[7-nitro-4-(2,4,6-trimethylphenoxy)imidazo[4,5-c]pyridin-1-yl]oxolan-3-ol (PubChem CID 177444563) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is (2R,3S,5R)-2-(hydroxymethyl)-5-[7-nitro-4-(2,4,6-trimethylphenoxy)imidazo[4,5-c]pyridin-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-2-(hydroxymethyl)-5-[7-nitro-4-(2,4,6-trimethylphenoxy)imidazo[4,5-c]pyridin-1-yl]oxolan-3-ol
PubChem CID177444563
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Name(2R,3S,5R)-2-(hydroxymethyl)-5-[7-nitro-4-(2,4,6-trimethylphenoxy)imidazo[4,5-c]pyridin-1-yl]oxolan-3-ol
SMILESCc1cc(C)c(Oc2ncc([N+](=O)[O-])c3c2ncn3[C@H]2C[C@H](O)[C@@H](CO)O2)c(C)c1
InChIInChI=1S/C20H22N4O6/c1-10-4-11(2)19(12(3)5-10)30-20-17-18(13(7-21-20)24(27)28)23(9-22-17)16-6-14(26)15(8-25)29-16/h4-5,7,9,14-16,25-26H,6,8H2,1-3H3/t14-,15+,16+/m0/s1
InChIKeyPKIBNYFHQGUSQQ-ARFHVFGLSA-N
XLogP2.70
TPSA132.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitrobenzimidazol-1-yl)oxolan-3-ol
CID 14464884
(2R,3S,5R)-5-(4-amino-7-methylimidazo[4,5-c]pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10934328
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-nitrophenyl)purin-6-one
CID 10761867
(2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitroindol-1-yl)oxolan-3-ol
CID 14081551
[2-azido-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate
CID 15540001
2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)oxolan-3-ol
CID 14803552
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 70367096
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylbenzimidazol-5-ol
CID 71099696
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one
CID 102217394
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-[2-(2-nitrophenyl)propoxymethyl]pyrimidine-2,4-dione
CID 159986488
(2S,3R,5R)-5-(2-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 87921806
(2S,3R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154710689

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-5-[7-nitro-4-(2,4,6-trimethylphenoxy)imidazo[4,5-c]pyridin-1-yl]oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-5-[7-nitro-4-(2,4,6-trimethylphenoxy)imidazo[4,5-c]pyridin-1-yl]oxolan-3-ol (CID 177444563) is (2R,3S,5R)-2-(hydroxymethyl)-5-[7-nitro-4-(2,4,6-trimethylphenoxy)imidazo[4,5-c]pyridin-1-yl]oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-2-(hydroxymethyl)-5-[7-nitro-4-(2,4,6-trimethylphenoxy)imidazo[4,5-c]pyridin-1-yl]oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-2-(hydroxymethyl)-5-[7-nitro-4-(2,4,6-trimethylphenoxy)imidazo[4,5-c]pyridin-1-yl]oxolan-3-ol is Cc1cc(C)c(Oc2ncc([N+](=O)[O-])c3c2ncn3[C@H]2C[C@H](O)[C@@H](CO)O2)c(C)c1.
What is the InChIKey of (2R,3S,5R)-2-(hydroxymethyl)-5-[7-nitro-4-(2,4,6-trimethylphenoxy)imidazo[4,5-c]pyridin-1-yl]oxolan-3-ol?
The InChIKey is PKIBNYFHQGUSQQ-ARFHVFGLSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-10-4-11(2)19(12(3)5-10)30-20-17-18(13(7-21-20)24(27)28)23(9-22-17)16-6-14(26)15(8-25)29-16/h4-5,7,9,14-16,25-26H,6,8H2,1-3H3/t14-,15+,16+/m0/s1.
What are the key properties of (2R,3S,5R)-2-(hydroxymethyl)-5-[7-nitro-4-(2,4,6-trimethylphenoxy)imidazo[4,5-c]pyridin-1-yl]oxolan-3-ol?
(2R,3S,5R)-2-(hydroxymethyl)-5-[7-nitro-4-(2,4,6-trimethylphenoxy)imidazo[4,5-c]pyridin-1-yl]oxolan-3-ol has a molecular weight of 414.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(hydroxymethyl)-5-[7-nitro-4-(2,4,6-trimethylphenoxy)imidazo[4,5-c]pyridin-1-yl]oxolan-3-ol is sourced from PubChem (CID 177444563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).