1-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-6-yl]-4-methyl-4H-pyridine-3,5-dicarbaldehyde

C17H21N3O6 — CID 91240578

IUPAC1-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-6-yl]-4-methyl-4H-pyridine-3,5-dicarbaldehyde
SMILESCC1C(C=O)=CN(C2=CCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=N2)C=C1C=O
InChIInChI=1S/C17H21N3O6/c1-10-11(6-21)4-20(5-12(10)7-22)14-2-3-19(9-18-14)17-16(25)15(24)13(8-23)26-17/h2,4-7,9-10,13,15-17,23-25H,3,8H2,1H3/t13-,15-,16-,17-/m1/s1
InChIKeyWUCQXXDNKPJKKE-MWQQHZPXSA-N
MW363.37 g/mol
LogP-1.27
Rot. Bonds5

About 1-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-6-yl]-4-methyl-4H-pyridine-3,5-dicarbaldehyde

1-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-6-yl]-4-methyl-4H-pyridine-3,5-dicarbaldehyde (PubChem CID 91240578) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is 1-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-6-yl]-4-methyl-4H-pyridine-3,5-dicarbaldehyde.

Molecular Properties

Compound Name1-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-6-yl]-4-methyl-4H-pyridine-3,5-dicarbaldehyde
PubChem CID91240578
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name1-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-6-yl]-4-methyl-4H-pyridine-3,5-dicarbaldehyde
SMILESCC1C(C=O)=CN(C2=CCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=N2)C=C1C=O
InChIInChI=1S/C17H21N3O6/c1-10-11(6-21)4-20(5-12(10)7-22)14-2-3-19(9-18-14)17-16(25)15(24)13(8-23)26-17/h2,4-7,9-10,13,15-17,23-25H,3,8H2,1H3/t13-,15-,16-,17-/m1/s1
InChIKeyWUCQXXDNKPJKKE-MWQQHZPXSA-N
XLogP-1.27
TPSA122.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2-(6-amino-4H-pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67605890
(3R,4S,5R)-2-(4-amino-2H-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54568488
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrrole-2-carbaldehyde
CID 88893147
(2R,3R,4S,5R)-2-(4-tert-butyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 25098700
2,5,6-trichloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde
CID 21149142
4-amino-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 135354225
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione
CID 72988405
3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one
CID 46876343
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
(4S,5S)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one
CID 124794322

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-6-yl]-4-methyl-4H-pyridine-3,5-dicarbaldehyde?
The IUPAC name of 1-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-6-yl]-4-methyl-4H-pyridine-3,5-dicarbaldehyde (CID 91240578) is 1-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-6-yl]-4-methyl-4H-pyridine-3,5-dicarbaldehyde.
What is the SMILES notation for 1-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-6-yl]-4-methyl-4H-pyridine-3,5-dicarbaldehyde?
The canonical SMILES for 1-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-6-yl]-4-methyl-4H-pyridine-3,5-dicarbaldehyde is CC1C(C=O)=CN(C2=CCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=N2)C=C1C=O.
What is the InChIKey of 1-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-6-yl]-4-methyl-4H-pyridine-3,5-dicarbaldehyde?
The InChIKey is WUCQXXDNKPJKKE-MWQQHZPXSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-10-11(6-21)4-20(5-12(10)7-22)14-2-3-19(9-18-14)17-16(25)15(24)13(8-23)26-17/h2,4-7,9-10,13,15-17,23-25H,3,8H2,1H3/t13-,15-,16-,17-/m1/s1.
What are the key properties of 1-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-6-yl]-4-methyl-4H-pyridine-3,5-dicarbaldehyde?
1-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-6-yl]-4-methyl-4H-pyridine-3,5-dicarbaldehyde has a molecular weight of 363.37 g/mol, XLogP of -1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidin-6-yl]-4-methyl-4H-pyridine-3,5-dicarbaldehyde is sourced from PubChem (CID 91240578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).