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

C18H19N5O6 — CID 511029

IUPAC6-(benzylamino)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESO=c1nc(NCc2ccccc2)[nH]c(=O)c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H19N5O6/c24-7-10-13(25)14(26)17(29-10)23-8-20-11-12(23)16(28)22-18(21-15(11)27)19-6-9-4-2-1-3-5-9/h1-5,8,10,13-14,17,24-26H,6-7H2,(H2,19,21,22,27,28)/t10-,13-,14-,17-/m1/s1
InChIKeyKFMMSYDRLOMINX-IWCJZZDYSA-N
MW401.38 g/mol
LogP-1.30
Rot. Bonds5

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

6-(benzylamino)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione (PubChem CID 511029) has the molecular formula C18H19N5O6 and a molecular weight of 401.38 g/mol. Its IUPAC name is 6-(benzylamino)-1-[(2R,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-(benzylamino)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
PubChem CID511029
Molecular FormulaC18H19N5O6
Molecular Weight401.38 g/mol
Exact Mass401.13
IUPAC Name6-(benzylamino)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESO=c1nc(NCc2ccccc2)[nH]c(=O)c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H19N5O6/c24-7-10-13(25)14(26)17(29-10)23-8-20-11-12(23)16(28)22-18(21-15(11)27)19-6-9-4-2-1-3-5-9/h1-5,8,10,13-14,17,24-26H,6-7H2,(H2,19,21,22,27,28)/t10-,13-,14-,17-/m1/s1
InChIKeyKFMMSYDRLOMINX-IWCJZZDYSA-N
XLogP-1.30
TPSA162.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 5-1.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Related Compounds

7-Benzyl Guanine Monophosphate
CID 135566346
[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136138688
Guanosine, N-(4-butylphenyl)-2'-deoxy-
CID 135537671
5'-O-(benzylcarbamoyl)guanosine
CID 139030472
PET-cGMP
CID 11857870
2-amino-9-[(2R,3R,4S,5R)-5-[[(4-fluoro-3-morpholin-4-ylphenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136026600
GP 531
CID 164444
N-[[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 135567093
1-Benzoyl-9-(5-(hydroxymethyl)tetrahydro-2-furanyl)-2-imino-1,2,3,9-tetrahydro-6H-purin-6-one
CID 369275
3-benzyl-1-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione
CID 46876162
1-benzoyl-3-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione
CID 46876188
8-Benzylsulfanyl-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one
CID 135447952

Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-1-[(2R,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-(benzylamino)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione (CID 511029) is 6-(benzylamino)-1-[(2R,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-(benzylamino)-1-[(2R,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-(benzylamino)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione is O=c1nc(NCc2ccccc2)[nH]c(=O)c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 6-(benzylamino)-1-[(2R,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 KFMMSYDRLOMINX-IWCJZZDYSA-N. The full InChI is InChI=1S/C18H19N5O6/c24-7-10-13(25)14(26)17(29-10)23-8-20-11-12(23)16(28)22-18(21-15(11)27)19-6-9-4-2-1-3-5-9/h1-5,8,10,13-14,17,24-26H,6-7H2,(H2,19,21,22,27,28)/t10-,13-,14-,17-/m1/s1.
What are the key properties of 6-(benzylamino)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
6-(benzylamino)-1-[(2R,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 401.38 g/mol, XLogP of -1.30, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-1-[(2R,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 511029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).