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

C11H15N5O5 — CID 71450887

IUPAC6-amino-1-[(2R,4S,5R)-4-hydroxy-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]3C[C@H](O)[C@@H](CO)O3)C2C(=O)N1
InChIInChI=1S/C11H15N5O5/c12-11-14-9(19)7-8(10(20)15-11)16(3-13-7)6-1-4(18)5(2-17)21-6/h3-8,17-18H,1-2H2,(H3,12,14,15,19,20)/t4-,5+,6+,7?,8?/m0/s1
InChIKeyUZYDRUGLLKATSS-AYGFZIFSSA-N
MW297.27 g/mol
LogP-3.49
Rot. Bonds2

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

6-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione (PubChem CID 71450887) has the molecular formula C11H15N5O5 and a molecular weight of 297.27 g/mol. Its IUPAC name is 6-amino-1-[(2R,4S,5R)-4-hydroxy-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-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione
PubChem CID71450887
Molecular FormulaC11H15N5O5
Molecular Weight297.27 g/mol
Exact Mass297.11
IUPAC Name6-amino-1-[(2R,4S,5R)-4-hydroxy-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]3C[C@H](O)[C@@H](CO)O3)C2C(=O)N1
InChIInChI=1S/C11H15N5O5/c12-11-14-9(19)7-8(10(20)15-11)16(3-13-7)6-1-4(18)5(2-17)21-6/h3-8,17-18H,1-2H2,(H3,12,14,15,19,20)/t4-,5+,6+,7?,8?/m0/s1
InChIKeyUZYDRUGLLKATSS-AYGFZIFSSA-N
XLogP-3.49
TPSA149.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-3.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[(2R,4S,5R)-4-hydroxy-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-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione (CID 71450887) is 6-amino-1-[(2R,4S,5R)-4-hydroxy-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-[(2R,4S,5R)-4-hydroxy-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-[(2R,4S,5R)-4-hydroxy-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]3C[C@H](O)[C@@H](CO)O3)C2C(=O)N1.
What is the InChIKey of 6-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The InChIKey is UZYDRUGLLKATSS-AYGFZIFSSA-N. The full InChI is InChI=1S/C11H15N5O5/c12-11-14-9(19)7-8(10(20)15-11)16(3-13-7)6-1-4(18)5(2-17)21-6/h3-8,17-18H,1-2H2,(H3,12,14,15,19,20)/t4-,5+,6+,7?,8?/m0/s1.
What are the key properties of 6-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione?
6-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione has a molecular weight of 297.27 g/mol, XLogP of -3.49, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8a-dihydro-3aH-imidazo[4,5-e][1,3]diazepine-4,8-dione is sourced from PubChem (CID 71450887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).