1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxypentanal

C14H22N2O11 — CID 174406064

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxypentanal
SMILESO=CC(O)C(O)C(O)CO.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H12N2O6.C5H10O5/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;6-1-3(8)5(10)4(9)2-7/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);1,3-5,7-10H,2H2/t4-,6-,7-,8-;/m1./s1
InChIKeyPNJPNHIQMLQSMC-IAIGYFSYSA-N
MW394.33 g/mol
LogP-5.59
Rot. Bonds6

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxypentanal

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxypentanal (PubChem CID 174406064) has the molecular formula C14H22N2O11 and a molecular weight of 394.33 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxypentanal.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxypentanal
PubChem CID174406064
Molecular FormulaC14H22N2O11
Molecular Weight394.33 g/mol
Exact Mass394.12
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxypentanal
SMILESO=CC(O)C(O)C(O)CO.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H12N2O6.C5H10O5/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;6-1-3(8)5(10)4(9)2-7/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);1,3-5,7-10H,2H2/t4-,6-,7-,8-;/m1./s1
InChIKeyPNJPNHIQMLQSMC-IAIGYFSYSA-N
XLogP-5.59
TPSA222.77 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500394.33
LogP ≤ 5-5.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 174741283
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;3,4,5,6-tetrahydroxyhexanoyl fluoride
CID 174642735
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dihydrogen phosphate
CID 166720825
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal
CID 166720826
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
CID 70523066
CID 70523066
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphono dihydrogen phosphate;phosphono (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) hydrogen phosphate
CID 175300620
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;dioxovanadium
CID 87329408

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxypentanal?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxypentanal (CID 174406064) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxypentanal.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxypentanal?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxypentanal is O=CC(O)C(O)C(O)CO.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxypentanal?
The InChIKey is PNJPNHIQMLQSMC-IAIGYFSYSA-N. The full InChI is InChI=1S/C9H12N2O6.C5H10O5/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;6-1-3(8)5(10)4(9)2-7/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);1,3-5,7-10H,2H2/t4-,6-,7-,8-;/m1./s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxypentanal?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxypentanal has a molecular weight of 394.33 g/mol, XLogP of -5.59, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;2,3,4,5-tetrahydroxypentanal is sourced from PubChem (CID 174406064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).