3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolane-2-carbaldehyde

C10H10N4O5 — CID 135521731

IUPAC3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolane-2-carbaldehyde
SMILESO=CC1OC(n2cnc3c(=O)[nH]cnc32)C(O)C1O
InChIInChI=1S/C10H10N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h1-4,6-7,10,16-17H,(H,11,12,18)
InChIKeyUXDAQDIRNNXQHZ-UHFFFAOYSA-N
MW266.21 g/mol
LogP-2.06
Rot. Bonds2

About 3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolane-2-carbaldehyde

3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolane-2-carbaldehyde (PubChem CID 135521731) has the molecular formula C10H10N4O5 and a molecular weight of 266.21 g/mol. Its IUPAC name is 3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolane-2-carbaldehyde
PubChem CID135521731
Molecular FormulaC10H10N4O5
Molecular Weight266.21 g/mol
Exact Mass266.07
IUPAC Name3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolane-2-carbaldehyde
SMILESO=CC1OC(n2cnc3c(=O)[nH]cnc32)C(O)C1O
InChIInChI=1S/C10H10N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h1-4,6-7,10,16-17H,(H,11,12,18)
InChIKeyUXDAQDIRNNXQHZ-UHFFFAOYSA-N
XLogP-2.06
TPSA130.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 5-2.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136806578
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
9-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1H-purin-6-one
CID 136842745
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;mercury
CID 175730179
copper;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;palladium
CID 136593515
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;ethane
CID 143728569
9-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1H-purin-6-one
CID 137217905
9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
CID 141261243
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 170905175
[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 137317431

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolane-2-carbaldehyde?
The IUPAC name of 3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolane-2-carbaldehyde (CID 135521731) is 3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolane-2-carbaldehyde.
What is the SMILES notation for 3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolane-2-carbaldehyde?
The canonical SMILES for 3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolane-2-carbaldehyde is O=CC1OC(n2cnc3c(=O)[nH]cnc32)C(O)C1O.
What is the InChIKey of 3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolane-2-carbaldehyde?
The InChIKey is UXDAQDIRNNXQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h1-4,6-7,10,16-17H,(H,11,12,18).
What are the key properties of 3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolane-2-carbaldehyde?
3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolane-2-carbaldehyde has a molecular weight of 266.21 g/mol, XLogP of -2.06, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolane-2-carbaldehyde is sourced from PubChem (CID 135521731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).