2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C22H37N5O10 — CID 87586481

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNC(CO)(CO)CO.O=C(O)CNC(CO)(CO)CO.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C6H13NO5.C4H11NO3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;8-2-6(3-9,4-10)7-1-5(11)12;5-4(1-6,2-7)3-8/h7H,1-6H2;7-10H,1-4H2,(H,11,12);6-8H,1-3,5H2
InChIKeyBMAFNYFTLCUYJZ-UHFFFAOYSA-N
MW531.56 g/mol
LogP-5.78
Rot. Bonds12

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87586481) has the molecular formula C22H37N5O10 and a molecular weight of 531.56 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87586481
Molecular FormulaC22H37N5O10
Molecular Weight531.56 g/mol
Exact Mass531.25
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNC(CO)(CO)CO.O=C(O)CNC(CO)(CO)CO.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C6H13NO5.C4H11NO3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;8-2-6(3-9,4-10)7-1-5(11)12;5-4(1-6,2-7)3-8/h7H,1-6H2;7-10H,1-4H2,(H,11,12);6-8H,1-3,5H2
InChIKeyBMAFNYFTLCUYJZ-UHFFFAOYSA-N
XLogP-5.78
TPSA239.90 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500531.56
LogP ≤ 5-5.78
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87586481) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is NC(CO)(CO)CO.O=C(O)CNC(CO)(CO)CO.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is BMAFNYFTLCUYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C6H13NO5.C4H11NO3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;8-2-6(3-9,4-10)7-1-5(11)12;5-4(1-6,2-7)3-8/h7H,1-6H2;7-10H,1-4H2,(H,11,12);6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 531.56 g/mol, XLogP of -5.78, 12 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87586481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).