(4R,4aS,5aR,12aR)-7,9-diamino-1,10,11,12a-tetrahydroxy-4-(hydroxymethylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C20H22N4O8 — CID 118656041

About (4R,4aS,5aR,12aR)-7,9-diamino-1,10,11,12a-tetrahydroxy-4-(hydroxymethylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5aR,12aR)-7,9-diamino-1,10,11,12a-tetrahydroxy-4-(hydroxymethylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 118656041) has the molecular formula C20H22N4O8 and a molecular weight of 446.42 g/mol. Its IUPAC name is (4R,4aS,5aR,12aR)-7,9-diamino-1,10,11,12a-tetrahydroxy-4-(hydroxymethylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5aR,12aR)-7,9-diamino-1,10,11,12a-tetrahydroxy-4-(hydroxymethylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 118656041
• Molecular Formula: C20H22N4O8
• Molecular Weight: 446.42 g/mol
• Exact Mass: 446.14
• IUPAC Name: (4R,4aS,5aR,12aR)-7,9-diamino-1,10,11,12a-tetrahydroxy-4-(hydroxymethylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(N)cc(N)c4C[C@H]3C[C@H]2[C@@H](NCO)C1=O
• InChI: InChI=1S/C20H22N4O8/c21-8-3-9(22)14(26)11-6(8)1-5-2-7-13(24-4-25)16(28)12(19(23)31)18(30)20(7,32)17(29)10(5)15(11)27/h3,5,7,13,24-27,30,32H,1-2,4,21-22H2,(H2,23,31)/t5-,7-,13+,20-/m0/s1
• InChIKey: IPDQWPAJTMEYAN-ZYDXKERPSA-N
• XLogP: -1.89
• TPSA: 242.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	446.42
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aR,12aR)-7,9-diamino-1,10,11,12a-tetrahydroxy-4-(hydroxymethylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5aR,12aR)-7,9-diamino-1,10,11,12a-tetrahydroxy-4-(hydroxymethylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 118656041) is (4R,4aS,5aR,12aR)-7,9-diamino-1,10,11,12a-tetrahydroxy-4-(hydroxymethylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,4aS,5aR,12aR)-7,9-diamino-1,10,11,12a-tetrahydroxy-4-(hydroxymethylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,5aR,12aR)-7,9-diamino-1,10,11,12a-tetrahydroxy-4-(hydroxymethylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(N)cc(N)c4C[C@H]3C[C@H]2[C@@H](NCO)C1=O.

What is the InChIKey of (4R,4aS,5aR,12aR)-7,9-diamino-1,10,11,12a-tetrahydroxy-4-(hydroxymethylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is IPDQWPAJTMEYAN-ZYDXKERPSA-N. The full InChI is InChI=1S/C20H22N4O8/c21-8-3-9(22)14(26)11-6(8)1-5-2-7-13(24-4-25)16(28)12(19(23)31)18(30)20(7,32)17(29)10(5)15(11)27/h3,5,7,13,24-27,30,32H,1-2,4,21-22H2,(H2,23,31)/t5-,7-,13+,20-/m0/s1.

What are the key properties of (4R,4aS,5aR,12aR)-7,9-diamino-1,10,11,12a-tetrahydroxy-4-(hydroxymethylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,4aS,5aR,12aR)-7,9-diamino-1,10,11,12a-tetrahydroxy-4-(hydroxymethylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 446.42 g/mol, XLogP of -1.89, 3 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aR,12aR)-7,9-diamino-1,10,11,12a-tetrahydroxy-4-(hydroxymethylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 118656041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).