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

C19H21N5O6 — CID 511030

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESO=c1nc(NCCc2ccccc2)[nH]c(=O)c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H21N5O6/c25-8-11-14(26)15(27)18(30-11)24-9-21-12-13(24)17(29)23-19(22-16(12)28)20-7-6-10-4-2-1-3-5-10/h1-5,9,11,14-15,18,25-27H,6-8H2,(H2,20,22,23,28,29)/t11-,14-,15-,18-/m1/s1
InChIKeyHFCQNAODXVYNRS-XKLVTHTNSA-N
MW415.41 g/mol
LogP-1.25
Rot. Bonds6

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)-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-(2-phenylethylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione (PubChem CID 511030) has the molecular formula C19H21N5O6 and a molecular weight of 415.41 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)-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-(2-phenylethylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
PubChem CID511030
Molecular FormulaC19H21N5O6
Molecular Weight415.41 g/mol
Exact Mass415.15
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESO=c1nc(NCCc2ccccc2)[nH]c(=O)c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H21N5O6/c25-8-11-14(26)15(27)18(30-11)24-9-21-12-13(24)17(29)23-19(22-16(12)28)20-7-6-10-4-2-1-3-5-10/h1-5,9,11,14-15,18,25-27H,6-8H2,(H2,20,22,23,28,29)/t11-,14-,15-,18-/m1/s1
InChIKeyHFCQNAODXVYNRS-XKLVTHTNSA-N
XLogP-1.25
TPSA162.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 5-1.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)-7H-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 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)-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-(2-phenylethylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione (CID 511030) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)-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-(2-phenylethylamino)-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-(2-phenylethylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione is O=c1nc(NCCc2ccccc2)[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-(2-phenylethylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The InChIKey is HFCQNAODXVYNRS-XKLVTHTNSA-N. The full InChI is InChI=1S/C19H21N5O6/c25-8-11-14(26)15(27)18(30-11)24-9-21-12-13(24)17(29)23-19(22-16(12)28)20-7-6-10-4-2-1-3-5-10/h1-5,9,11,14-15,18,25-27H,6-8H2,(H2,20,22,23,28,29)/t11-,14-,15-,18-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)-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-(2-phenylethylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione has a molecular weight of 415.41 g/mol, XLogP of -1.25, 6 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-(2-phenylethylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione is sourced from PubChem (CID 511030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).