(7S,9S)-7-[(2R,4S,5S,6S)-4-[(2S,6R)-2-(6-aminopurin-9-yl)-6-(hydroxymethyl)morpholin-4-yl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C37H42N6O12 — CID 10628951

About (7S,9S)-7-[(2R,4S,5S,6S)-4-[(2S,6R)-2-(6-aminopurin-9-yl)-6-(hydroxymethyl)morpholin-4-yl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-7-[(2R,4S,5S,6S)-4-[(2S,6R)-2-(6-aminopurin-9-yl)-6-(hydroxymethyl)morpholin-4-yl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 10628951) has the molecular formula C37H42N6O12 and a molecular weight of 762.77 g/mol. Its IUPAC name is (7S,9S)-7-[(2R,4S,5S,6S)-4-[(2S,6R)-2-(6-aminopurin-9-yl)-6-(hydroxymethyl)morpholin-4-yl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-7-[(2R,4S,5S,6S)-4-[(2S,6R)-2-(6-aminopurin-9-yl)-6-(hydroxymethyl)morpholin-4-yl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 10628951
• Molecular Formula: C37H42N6O12
• Molecular Weight: 762.77 g/mol
• Exact Mass: 762.29
• IUPAC Name: (7S,9S)-7-[(2R,4S,5S,6S)-4-[(2S,6R)-2-(6-aminopurin-9-yl)-6-(hydroxymethyl)morpholin-4-yl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)O)C[C@@H]3O[C@H]1C[C@H](N2C[C@H](CO)O[C@H](n3cnc4c(N)ncnc43)C2)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C37H42N6O12/c1-15-30(46)20(42-10-17(12-44)54-23(11-42)43-14-41-29-35(38)39-13-40-36(29)43)7-24(53-15)55-22-9-37(51,16(2)45)8-19-26(22)34(50)28-27(32(19)48)31(47)18-5-4-6-21(52-3)25(18)33(28)49/h4-6,13-17,20,22-24,30,44-46,48,50-51H,7-12H2,1-3H3,(H2,38,39,40)/t15-,16?,17+,20-,22-,23-,24-,30+,37-/m0/s1
• InChIKey: VQSYKFVTTOJQAY-VVVQGACSSA-N
• XLogP: 0.48
• TPSA: 265.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.77
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-7-[(2R,4S,5S,6S)-4-[(2S,6R)-2-(6-aminopurin-9-yl)-6-(hydroxymethyl)morpholin-4-yl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-7-[(2R,4S,5S,6S)-4-[(2S,6R)-2-(6-aminopurin-9-yl)-6-(hydroxymethyl)morpholin-4-yl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 10628951) is (7S,9S)-7-[(2R,4S,5S,6S)-4-[(2S,6R)-2-(6-aminopurin-9-yl)-6-(hydroxymethyl)morpholin-4-yl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-7-[(2R,4S,5S,6S)-4-[(2S,6R)-2-(6-aminopurin-9-yl)-6-(hydroxymethyl)morpholin-4-yl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-7-[(2R,4S,5S,6S)-4-[(2S,6R)-2-(6-aminopurin-9-yl)-6-(hydroxymethyl)morpholin-4-yl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)O)C[C@@H]3O[C@H]1C[C@H](N2C[C@H](CO)O[C@H](n3cnc4c(N)ncnc43)C2)[C@H](O)[C@H](C)O1.

What is the InChIKey of (7S,9S)-7-[(2R,4S,5S,6S)-4-[(2S,6R)-2-(6-aminopurin-9-yl)-6-(hydroxymethyl)morpholin-4-yl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is VQSYKFVTTOJQAY-VVVQGACSSA-N. The full InChI is InChI=1S/C37H42N6O12/c1-15-30(46)20(42-10-17(12-44)54-23(11-42)43-14-41-29-35(38)39-13-40-36(29)43)7-24(53-15)55-22-9-37(51,16(2)45)8-19-26(22)34(50)28-27(32(19)48)31(47)18-5-4-6-21(52-3)25(18)33(28)49/h4-6,13-17,20,22-24,30,44-46,48,50-51H,7-12H2,1-3H3,(H2,38,39,40)/t15-,16?,17+,20-,22-,23-,24-,30+,37-/m0/s1.

What are the key properties of (7S,9S)-7-[(2R,4S,5S,6S)-4-[(2S,6R)-2-(6-aminopurin-9-yl)-6-(hydroxymethyl)morpholin-4-yl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-7-[(2R,4S,5S,6S)-4-[(2S,6R)-2-(6-aminopurin-9-yl)-6-(hydroxymethyl)morpholin-4-yl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 762.77 g/mol, XLogP of 0.48, 7 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-7-[(2R,4S,5S,6S)-4-[(2S,6R)-2-(6-aminopurin-9-yl)-6-(hydroxymethyl)morpholin-4-yl]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 10628951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).