9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-7-(2-methoxyethyl)purin-7-ium-6,8-dione

C13H18N5O7+ — CID 150210271

IUPAC9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-7-(2-methoxyethyl)purin-7-ium-6,8-dione
SMILES[H]/N=C1/N=C2C(=[N+](CCOC)C(=O)N2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1
InChIInChI=1S/C13H17N5O7/c1-24-3-2-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)25-11/h5,7-8,11,19-21H,2-4H2,1H3,(H-,14,16,22)/p+1/t5-,7-,8-,11-/m1/s1
InChIKeyFRIJWQLHHZTTDL-IOSLPCCCSA-O
MW356.32 g/mol
LogP-3.58
Rot. Bonds5

About 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-7-(2-methoxyethyl)purin-7-ium-6,8-dione

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-7-(2-methoxyethyl)purin-7-ium-6,8-dione (PubChem CID 150210271) has the molecular formula C13H18N5O7+ and a molecular weight of 356.32 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-7-(2-methoxyethyl)purin-7-ium-6,8-dione.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-7-(2-methoxyethyl)purin-7-ium-6,8-dione
PubChem CID150210271
Molecular FormulaC13H18N5O7+
Molecular Weight356.32 g/mol
Exact Mass356.12
IUPAC Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-7-(2-methoxyethyl)purin-7-ium-6,8-dione
SMILES[H]/N=C1/N=C2C(=[N+](CCOC)C(=O)N2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1
InChIInChI=1S/C13H17N5O7/c1-24-3-2-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)25-11/h5,7-8,11,19-21H,2-4H2,1H3,(H-,14,16,22)/p+1/t5-,7-,8-,11-/m1/s1
InChIKeyFRIJWQLHHZTTDL-IOSLPCCCSA-O
XLogP-3.58
TPSA167.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 5-3.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-imino-9-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6,8-dione
CID 172965121
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iminopurine-6,8-dione
CID 157423768
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-8-one
CID 162167240
1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolidine-2,5-dione
CID 175151629
2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
CID 152770020
1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,3-diazinan-2-one
CID 140575017
3-amino-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iminopyridin-2-one
CID 126578665
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-pyrimidin-4-one
CID 140510094
9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-iminopurin-8-one
CID 177270562
(2R,4R,5R)-2-(2,4-dimethyl-6-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 58706071
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 44629510
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazolidin-2-one
CID 46876305

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-7-(2-methoxyethyl)purin-7-ium-6,8-dione?
The IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-7-(2-methoxyethyl)purin-7-ium-6,8-dione (CID 150210271) is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-7-(2-methoxyethyl)purin-7-ium-6,8-dione.
What is the SMILES notation for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-7-(2-methoxyethyl)purin-7-ium-6,8-dione?
The canonical SMILES for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-7-(2-methoxyethyl)purin-7-ium-6,8-dione is [H]/N=C1/N=C2C(=[N+](CCOC)C(=O)N2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1.
What is the InChIKey of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-7-(2-methoxyethyl)purin-7-ium-6,8-dione?
The InChIKey is FRIJWQLHHZTTDL-IOSLPCCCSA-O. The full InChI is InChI=1S/C13H17N5O7/c1-24-3-2-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)25-11/h5,7-8,11,19-21H,2-4H2,1H3,(H-,14,16,22)/p+1/t5-,7-,8-,11-/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-7-(2-methoxyethyl)purin-7-ium-6,8-dione?
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-7-(2-methoxyethyl)purin-7-ium-6,8-dione has a molecular weight of 356.32 g/mol, XLogP of -3.58, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-7-(2-methoxyethyl)purin-7-ium-6,8-dione is sourced from PubChem (CID 150210271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).