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

C21H25N5O6 — CID 511032

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-phenylbutylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESO=c1nc(NCCCCc2ccccc2)[nH]c(=O)c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H25N5O6/c27-10-13-16(28)17(29)20(32-13)26-11-23-14-15(26)19(31)25-21(24-18(14)30)22-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,11,13,16-17,20,27-29H,4-5,8-10H2,(H2,22,24,25,30,31)/t13-,16-,17-,20-/m1/s1
InChIKeyQOBDRHHGBZZJAC-AEVYOOLXSA-N
MW443.46 g/mol
LogP-0.47
Rot. Bonds8

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

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-phenylbutylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione (PubChem CID 511032) has the molecular formula C21H25N5O6 and a molecular weight of 443.46 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-phenylbutylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-phenylbutylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
PubChem CID511032
Molecular FormulaC21H25N5O6
Molecular Weight443.46 g/mol
Exact Mass443.18
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-phenylbutylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESO=c1nc(NCCCCc2ccccc2)[nH]c(=O)c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H25N5O6/c27-10-13-16(28)17(29)20(32-13)26-11-23-14-15(26)19(31)25-21(24-18(14)30)22-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,11,13,16-17,20,27-29H,4-5,8-10H2,(H2,22,24,25,30,31)/t13-,16-,17-,20-/m1/s1
InChIKeyQOBDRHHGBZZJAC-AEVYOOLXSA-N
XLogP-0.47
TPSA162.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 5-0.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-phenylbutylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-phenylbutylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione (CID 511032) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-phenylbutylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-phenylbutylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-phenylbutylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione is O=c1nc(NCCCCc2ccccc2)[nH]c(=O)c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-phenylbutylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The InChIKey is QOBDRHHGBZZJAC-AEVYOOLXSA-N. The full InChI is InChI=1S/C21H25N5O6/c27-10-13-16(28)17(29)20(32-13)26-11-23-14-15(26)19(31)25-21(24-18(14)30)22-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,11,13,16-17,20,27-29H,4-5,8-10H2,(H2,22,24,25,30,31)/t13-,16-,17-,20-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-phenylbutylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-phenylbutylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione has a molecular weight of 443.46 g/mol, XLogP of -0.47, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-phenylbutylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione is sourced from PubChem (CID 511032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).