6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-3,4,5-trihydroxyoxane-2-carbaldehyde

C10H14N4O6 — CID 137158294

IUPAC6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-3,4,5-trihydroxyoxane-2-carbaldehyde
SMILESNc1nc(N)c(C2OC(C=O)C(O)C(O)C2O)c(=O)[nH]1
InChIInChI=1S/C10H14N4O6/c11-8-3(9(19)14-10(12)13-8)7-6(18)5(17)4(16)2(1-15)20-7/h1-2,4-7,16-18H,(H5,11,12,13,14,19)
InChIKeyUNAWBNWOHULCDW-UHFFFAOYSA-N
MW286.24 g/mol
LogP-3.34
Rot. Bonds2

About 6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-3,4,5-trihydroxyoxane-2-carbaldehyde

6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-3,4,5-trihydroxyoxane-2-carbaldehyde (PubChem CID 137158294) has the molecular formula C10H14N4O6 and a molecular weight of 286.24 g/mol. Its IUPAC name is 6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-3,4,5-trihydroxyoxane-2-carbaldehyde.

Molecular Properties

Compound Name6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-3,4,5-trihydroxyoxane-2-carbaldehyde
PubChem CID137158294
Molecular FormulaC10H14N4O6
Molecular Weight286.24 g/mol
Exact Mass286.09
IUPAC Name6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-3,4,5-trihydroxyoxane-2-carbaldehyde
SMILESNc1nc(N)c(C2OC(C=O)C(O)C(O)C2O)c(=O)[nH]1
InChIInChI=1S/C10H14N4O6/c11-8-3(9(19)14-10(12)13-8)7-6(18)5(17)4(16)2(1-15)20-7/h1-2,4-7,16-18H,(H5,11,12,13,14,19)
InChIKeyUNAWBNWOHULCDW-UHFFFAOYSA-N
XLogP-3.34
TPSA184.78 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.24
LogP ≤ 5-3.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-3,4,5-trihydroxyoxane-2-carbaldehyde?
The IUPAC name of 6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-3,4,5-trihydroxyoxane-2-carbaldehyde (CID 137158294) is 6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-3,4,5-trihydroxyoxane-2-carbaldehyde.
What is the SMILES notation for 6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-3,4,5-trihydroxyoxane-2-carbaldehyde?
The canonical SMILES for 6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-3,4,5-trihydroxyoxane-2-carbaldehyde is Nc1nc(N)c(C2OC(C=O)C(O)C(O)C2O)c(=O)[nH]1.
What is the InChIKey of 6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-3,4,5-trihydroxyoxane-2-carbaldehyde?
The InChIKey is UNAWBNWOHULCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O6/c11-8-3(9(19)14-10(12)13-8)7-6(18)5(17)4(16)2(1-15)20-7/h1-2,4-7,16-18H,(H5,11,12,13,14,19).
What are the key properties of 6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-3,4,5-trihydroxyoxane-2-carbaldehyde?
6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-3,4,5-trihydroxyoxane-2-carbaldehyde has a molecular weight of 286.24 g/mol, XLogP of -3.34, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-3,4,5-trihydroxyoxane-2-carbaldehyde is sourced from PubChem (CID 137158294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).