1-[5-[(S)-(5-acetyl-6-hydroxy-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

C23H33N5O12 — CID 71011678

About 1-[5-[(S)-(5-acetyl-6-hydroxy-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[5-[(S)-(5-acetyl-6-hydroxy-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 71011678) has the molecular formula C23H33N5O12 and a molecular weight of 571.54 g/mol. Its IUPAC name is 1-[5-[(S)-(5-acetyl-6-hydroxy-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-[(S)-(5-acetyl-6-hydroxy-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 71011678
• Molecular Formula: C23H33N5O12
• Molecular Weight: 571.54 g/mol
• Exact Mass: 571.21
• IUPAC Name: 1-[5-[(S)-(5-acetyl-6-hydroxy-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
• SMILES: CC(=O)C1=C(O)CN(C)C([C@H](OC2OC(CN)C(O)C2O)C2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(=O)N1C
• InChI: InChI=1S/C23H33N5O12/c1-8(29)12-9(30)7-26(2)13(20(36)27(12)3)18(40-22-17(35)14(32)10(6-24)38-22)19-15(33)16(34)21(39-19)28-5-4-11(31)25-23(28)37/h4-5,10,13-19,21-22,30,32-35H,6-7,24H2,1-3H3,(H,25,31,37)/t10?,13?,14?,15?,16?,17?,18-,19?,21?,22?/m0/s1
• InChIKey: QOXOTWCJUNXCSM-QYJQRCGDSA-N
• XLogP: -4.92
• TPSA: 250.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	571.54
LogP ≤ 5	-4.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(S)-(5-acetyl-6-hydroxy-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[5-[(S)-(5-acetyl-6-hydroxy-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 71011678) is 1-[5-[(S)-(5-acetyl-6-hydroxy-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[5-[(S)-(5-acetyl-6-hydroxy-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[5-[(S)-(5-acetyl-6-hydroxy-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is CC(=O)C1=C(O)CN(C)C([C@H](OC2OC(CN)C(O)C2O)C2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(=O)N1C.

What is the InChIKey of 1-[5-[(S)-(5-acetyl-6-hydroxy-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is QOXOTWCJUNXCSM-QYJQRCGDSA-N. The full InChI is InChI=1S/C23H33N5O12/c1-8(29)12-9(30)7-26(2)13(20(36)27(12)3)18(40-22-17(35)14(32)10(6-24)38-22)19-15(33)16(34)21(39-19)28-5-4-11(31)25-23(28)37/h4-5,10,13-19,21-22,30,32-35H,6-7,24H2,1-3H3,(H,25,31,37)/t10?,13?,14?,15?,16?,17?,18-,19?,21?,22?/m0/s1.

What are the key properties of 1-[5-[(S)-(5-acetyl-6-hydroxy-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

1-[5-[(S)-(5-acetyl-6-hydroxy-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 571.54 g/mol, XLogP of -4.92, 7 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(S)-(5-acetyl-6-hydroxy-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 71011678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).