6-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione

C11H15N5O6 — CID 70691294

IUPAC6-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESNC1=NC(=O)C2N=CN([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2C(=O)N1
InChIInChI=1S/C11H15N5O6/c12-11-14-8(20)4-5(9(21)15-11)16(2-13-4)10-7(19)6(18)3(1-17)22-10/h2-7,10,17-19H,1H2,(H3,12,14,15,20,21)/t3-,4?,5?,6-,7-,10+/m1/s1
InChIKeyMZWPBYBLCREJMM-SMVWNSKZSA-N
MW313.27 g/mol
LogP-4.52
Rot. Bonds2

About 6-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione

6-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione (PubChem CID 70691294) has the molecular formula C11H15N5O6 and a molecular weight of 313.27 g/mol. Its IUPAC name is 6-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione.

Molecular Properties

Compound Name6-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione
PubChem CID70691294
Molecular FormulaC11H15N5O6
Molecular Weight313.27 g/mol
Exact Mass313.10
IUPAC Name6-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESNC1=NC(=O)C2N=CN([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2C(=O)N1
InChIInChI=1S/C11H15N5O6/c12-11-14-8(20)4-5(9(21)15-11)16(2-13-4)10-7(19)6(18)3(1-17)22-10/h2-7,10,17-19H,1H2,(H3,12,14,15,20,21)/t3-,4?,5?,6-,7-,10+/m1/s1
InChIKeyMZWPBYBLCREJMM-SMVWNSKZSA-N
XLogP-4.52
TPSA170.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 5-4.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 6-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The IUPAC name of 6-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione (CID 70691294) is 6-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione.
What is the SMILES notation for 6-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The canonical SMILES for 6-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione is NC1=NC(=O)C2N=CN([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2C(=O)N1.
What is the InChIKey of 6-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The InChIKey is MZWPBYBLCREJMM-SMVWNSKZSA-N. The full InChI is InChI=1S/C11H15N5O6/c12-11-14-8(20)4-5(9(21)15-11)16(2-13-4)10-7(19)6(18)3(1-17)22-10/h2-7,10,17-19H,1H2,(H3,12,14,15,20,21)/t3-,4?,5?,6-,7-,10+/m1/s1.
What are the key properties of 6-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione?
6-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione has a molecular weight of 313.27 g/mol, XLogP of -4.52, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione is sourced from PubChem (CID 70691294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).