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

C15H21N5O6 — CID 46876688

IUPAC6-(butylamino)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESCCCCNc1nc(=O)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2c(=O)[nH]1
InChIInChI=1S/C15H21N5O6/c1-2-3-4-16-15-18-12(24)8-9(13(25)19-15)20(6-17-8)14-11(23)10(22)7(5-21)26-14/h6-7,10-11,14,21-23H,2-5H2,1H3,(H2,16,18,19,24,25)/t7-,10-,11-,14?/m1/s1
InChIKeyMNJITHVXJQFBTI-WHXREITPSA-N
MW367.36 g/mol
LogP-1.70
Rot. Bonds6

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

6-(butylamino)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione (PubChem CID 46876688) has the molecular formula C15H21N5O6 and a molecular weight of 367.36 g/mol. Its IUPAC name is 6-(butylamino)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione.

Molecular Properties

Compound Name6-(butylamino)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
PubChem CID46876688
Molecular FormulaC15H21N5O6
Molecular Weight367.36 g/mol
Exact Mass367.15
IUPAC Name6-(butylamino)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESCCCCNc1nc(=O)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2c(=O)[nH]1
InChIInChI=1S/C15H21N5O6/c1-2-3-4-16-15-18-12(24)8-9(13(25)19-15)20(6-17-8)14-11(23)10(22)7(5-21)26-14/h6-7,10-11,14,21-23H,2-5H2,1H3,(H2,16,18,19,24,25)/t7-,10-,11-,14?/m1/s1
InChIKeyMNJITHVXJQFBTI-WHXREITPSA-N
XLogP-1.70
TPSA162.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(hexylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
CID 46876689
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(dodecylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
CID 511024
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(propylamino)-1H-purin-6-one
CID 135501950
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one
CID 155898515
2-(butylamino)-9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136509473
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one
CID 156630904
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfinyl-1H-purin-6-one
CID 135503815
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one
CID 137090331
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(hydroxymethyl)-1H-purin-6-one
CID 135599155
2-(diethoxyphosphorylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135507212
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3-methylpurin-6-one
CID 177270617
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436

Frequently Asked Questions

What is the IUPAC name of 6-(butylamino)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The IUPAC name of 6-(butylamino)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione (CID 46876688) is 6-(butylamino)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione.
What is the SMILES notation for 6-(butylamino)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The canonical SMILES for 6-(butylamino)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione is CCCCNc1nc(=O)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2c(=O)[nH]1.
What is the InChIKey of 6-(butylamino)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The InChIKey is MNJITHVXJQFBTI-WHXREITPSA-N. The full InChI is InChI=1S/C15H21N5O6/c1-2-3-4-16-15-18-12(24)8-9(13(25)19-15)20(6-17-8)14-11(23)10(22)7(5-21)26-14/h6-7,10-11,14,21-23H,2-5H2,1H3,(H2,16,18,19,24,25)/t7-,10-,11-,14?/m1/s1.
What are the key properties of 6-(butylamino)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
6-(butylamino)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione has a molecular weight of 367.36 g/mol, XLogP of -1.70, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione is sourced from PubChem (CID 46876688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).