2-aminoethane-1,1,1-triol;7,9-dihydro-3H-purine-2,6,8-trione

C7H11N5O6 — CID 175081587

IUPAC2-aminoethane-1,1,1-triol;7,9-dihydro-3H-purine-2,6,8-trione
SMILESNCC(O)(O)O.O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
InChIInChI=1S/C5H4N4O3.C2H7NO3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3;3-1-2(4,5)6/h(H4,6,7,8,9,10,11,12);4-6H,1,3H2
InChIKeyVYPRLAHZXLXTPL-UHFFFAOYSA-N
MW261.19 g/mol
LogP-4.19
Rot. Bonds1

About 2-aminoethane-1,1,1-triol;7,9-dihydro-3H-purine-2,6,8-trione

2-aminoethane-1,1,1-triol;7,9-dihydro-3H-purine-2,6,8-trione (PubChem CID 175081587) has the molecular formula C7H11N5O6 and a molecular weight of 261.19 g/mol. Its IUPAC name is 2-aminoethane-1,1,1-triol;7,9-dihydro-3H-purine-2,6,8-trione.

Molecular Properties

Compound Name2-aminoethane-1,1,1-triol;7,9-dihydro-3H-purine-2,6,8-trione
PubChem CID175081587
Molecular FormulaC7H11N5O6
Molecular Weight261.19 g/mol
Exact Mass261.07
IUPAC Name2-aminoethane-1,1,1-triol;7,9-dihydro-3H-purine-2,6,8-trione
SMILESNCC(O)(O)O.O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
InChIInChI=1S/C5H4N4O3.C2H7NO3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3;3-1-2(4,5)6/h(H4,6,7,8,9,10,11,12);4-6H,1,3H2
InChIKeyVYPRLAHZXLXTPL-UHFFFAOYSA-N
XLogP-4.19
TPSA201.08 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.19
LogP ≤ 5-4.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethane-1,1,1-triol;7,9-dihydro-3H-purine-2,6,8-trione?
The IUPAC name of 2-aminoethane-1,1,1-triol;7,9-dihydro-3H-purine-2,6,8-trione (CID 175081587) is 2-aminoethane-1,1,1-triol;7,9-dihydro-3H-purine-2,6,8-trione.
What is the SMILES notation for 2-aminoethane-1,1,1-triol;7,9-dihydro-3H-purine-2,6,8-trione?
The canonical SMILES for 2-aminoethane-1,1,1-triol;7,9-dihydro-3H-purine-2,6,8-trione is NCC(O)(O)O.O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1.
What is the InChIKey of 2-aminoethane-1,1,1-triol;7,9-dihydro-3H-purine-2,6,8-trione?
The InChIKey is VYPRLAHZXLXTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O3.C2H7NO3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3;3-1-2(4,5)6/h(H4,6,7,8,9,10,11,12);4-6H,1,3H2.
What are the key properties of 2-aminoethane-1,1,1-triol;7,9-dihydro-3H-purine-2,6,8-trione?
2-aminoethane-1,1,1-triol;7,9-dihydro-3H-purine-2,6,8-trione has a molecular weight of 261.19 g/mol, XLogP of -4.19, 1 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethane-1,1,1-triol;7,9-dihydro-3H-purine-2,6,8-trione is sourced from PubChem (CID 175081587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).