7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

C13H16N4O6 — CID 21040852

IUPAC7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
SMILESCC1(O)C(O)C(CO)OC1n1cc(C=O)c2c(NO)ncnc21
InChIInChI=1S/C13H16N4O6/c1-13(21)9(20)7(4-19)23-12(13)17-2-6(3-18)8-10(16-22)14-5-15-11(8)17/h2-3,5,7,9,12,19-22H,4H2,1H3,(H,14,15,16)
InChIKeyHQVACPNRZXAWQI-UHFFFAOYSA-N
MW324.29 g/mol
LogP-0.95
Rot. Bonds4

About 7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (PubChem CID 21040852) has the molecular formula C13H16N4O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is 7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
PubChem CID21040852
Molecular FormulaC13H16N4O6
Molecular Weight324.29 g/mol
Exact Mass324.11
IUPAC Name7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
SMILESCC1(O)C(O)C(CO)OC1n1cc(C=O)c2c(NO)ncnc21
InChIInChI=1S/C13H16N4O6/c1-13(21)9(20)7(4-19)23-12(13)17-2-6(3-18)8-10(16-22)14-5-15-11(8)17/h2-3,5,7,9,12,19-22H,4H2,1H3,(H,14,15,16)
InChIKeyHQVACPNRZXAWQI-UHFFFAOYSA-N
XLogP-0.95
TPSA149.96 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 5-0.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-[(3R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
CID 58681673
2-[4-(hydroxyamino)-5-[(E)-2-methoxyethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 21040822
(3R)-2-[5-ethynyl-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58681709
(3R,4R,5R)-2-[5-ethynyl-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 91193284
3-[7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoic acid
CID 11588623
3-[7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoic acid
CID 21040844
(2R,3R,4R,5R)-2-[4-(hydroxyamino)-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 11646837
(3R)-2-[4-(hydroxyamino)-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 89127682
N-[7-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 11952599
N-[7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 11953120
(2R,3R,4R,5R)-4-chloro-5-[4-(hydroxyamino)-5-[(E)-hydroxyiminomethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 11952596
(4R)-2-[4-(hydroxyamino)-5-(1,3-oxazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 89127309

Frequently Asked Questions

What is the IUPAC name of 7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The IUPAC name of 7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (CID 21040852) is 7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The canonical SMILES for 7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is CC1(O)C(O)C(CO)OC1n1cc(C=O)c2c(NO)ncnc21.
What is the InChIKey of 7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The InChIKey is HQVACPNRZXAWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O6/c1-13(21)9(20)7(4-19)23-12(13)17-2-6(3-18)8-10(16-22)14-5-15-11(8)17/h2-3,5,7,9,12,19-22H,4H2,1H3,(H,14,15,16).
What are the key properties of 7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde has a molecular weight of 324.29 g/mol, XLogP of -0.95, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 21040852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).