(4aS,5aR,12aR)-7-(2-aminopyrimidin-5-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C23H22N4O7 — CID 134185006

About (4aS,5aR,12aR)-7-(2-aminopyrimidin-5-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-(2-aminopyrimidin-5-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134185006) has the molecular formula C23H22N4O7 and a molecular weight of 466.45 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(2-aminopyrimidin-5-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-7-(2-aminopyrimidin-5-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 134185006
• Molecular Formula: C23H22N4O7
• Molecular Weight: 466.45 g/mol
• Exact Mass: 466.15
• IUPAC Name: (4aS,5aR,12aR)-7-(2-aminopyrimidin-5-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• SMILES: NC(=O)C1C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cnc(N)nc5)c4C[C@H]3C[C@H]2CC1O
• InChI: InChI=1S/C23H22N4O7/c24-21(33)17-14(29)5-10-3-8-4-12-11(9-6-26-22(25)27-7-9)1-2-13(28)16(12)18(30)15(8)19(31)23(10,34)20(17)32/h1-2,6-8,10,14,17,28-30,34H,3-5H2,(H2,24,33)(H2,25,26,27)/t8-,10+,14?,17?,23+/m1/s1
• InChIKey: MGBNYQARHZIWPJ-SJBFPANJSA-N
• XLogP: -0.37
• TPSA: 209.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.45
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(2-aminopyrimidin-5-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-7-(2-aminopyrimidin-5-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134185006) is (4aS,5aR,12aR)-7-(2-aminopyrimidin-5-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-7-(2-aminopyrimidin-5-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-7-(2-aminopyrimidin-5-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is NC(=O)C1C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cnc(N)nc5)c4C[C@H]3C[C@H]2CC1O.

What is the InChIKey of (4aS,5aR,12aR)-7-(2-aminopyrimidin-5-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is MGBNYQARHZIWPJ-SJBFPANJSA-N. The full InChI is InChI=1S/C23H22N4O7/c24-21(33)17-14(29)5-10-3-8-4-12-11(9-6-26-22(25)27-7-9)1-2-13(28)16(12)18(30)15(8)19(31)23(10,34)20(17)32/h1-2,6-8,10,14,17,28-30,34H,3-5H2,(H2,24,33)(H2,25,26,27)/t8-,10+,14?,17?,23+/m1/s1.

What are the key properties of (4aS,5aR,12aR)-7-(2-aminopyrimidin-5-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-7-(2-aminopyrimidin-5-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 466.45 g/mol, XLogP of -0.37, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-7-(2-aminopyrimidin-5-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134185006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).