2-amino-3-phenylpropanoic acid;(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol

C20H27N5O6 — CID 129165199

IUPAC2-amino-3-phenylpropanoic acid;(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol
SMILESNC(Cc1ccccc1)C(=O)O.OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O
InChIInChI=1S/C11H16N4O4.C9H11NO2/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15;10-8(9(11)12)6-7-4-2-1-3-5-7/h4-9,16-18H,1-3H2,(H,12,13);1-5,8H,6,10H2,(H,11,12)/t6-,7+,8+,9+;/m0./s1
InChIKeyUYKHOUHHZOKPEE-WWTDWBKBSA-N
MW433.47 g/mol
LogP-0.35
Rot. Bonds5

About 2-amino-3-phenylpropanoic acid;(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol

2-amino-3-phenylpropanoic acid;(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol (PubChem CID 129165199) has the molecular formula C20H27N5O6 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-amino-3-phenylpropanoic acid;(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol.

Molecular Properties

Compound Name2-amino-3-phenylpropanoic acid;(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol
PubChem CID129165199
Molecular FormulaC20H27N5O6
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name2-amino-3-phenylpropanoic acid;(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol
SMILESNC(Cc1ccccc1)C(=O)O.OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O
InChIInChI=1S/C11H16N4O4.C9H11NO2/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15;10-8(9(11)12)6-7-4-2-1-3-5-7/h4-9,16-18H,1-3H2,(H,12,13);1-5,8H,6,10H2,(H,11,12)/t6-,7+,8+,9+;/m0./s1
InChIKeyUYKHOUHHZOKPEE-WWTDWBKBSA-N
XLogP-0.35
TPSA175.45 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 5-0.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-amino-3-phenylpropanoic acid;(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol with MolForge

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Related Compounds

3-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol
CID 503421
(1R,2S,3R,5R)-3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 503420
5-[5-amino-4-[amino(hydroxy)methyl]imidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 123259314
(2S)-2-amino-3-[4-[2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-[2-(7H-purin-6-ylamino)ethyl]amino]phenyl]propanoic acid
CID 102216323
6-amino-3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one
CID 131850230
(2R,3S,5R)-5-[(8R)-8-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl]-2-(hydroxymethyl)oxolan-3-ol;(8R)-3-[(2R,4S,5R)-5-(dimethylphosphorylmethoxymethyl)-4-hydroxyoxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol;dimethylphosphorylmethyl trifluoromethanesulfonate
CID 161094765
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea
CID 78064206
[2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurin-1-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 69240257
2,6-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-ol
CID 140514792
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,3,5-triazin-2-one
CID 76973346
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenylpropanoic acid;(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol?
The IUPAC name of 2-amino-3-phenylpropanoic acid;(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol (CID 129165199) is 2-amino-3-phenylpropanoic acid;(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol.
What is the SMILES notation for 2-amino-3-phenylpropanoic acid;(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol?
The canonical SMILES for 2-amino-3-phenylpropanoic acid;(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol is NC(Cc1ccccc1)C(=O)O.OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O.
What is the InChIKey of 2-amino-3-phenylpropanoic acid;(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol?
The InChIKey is UYKHOUHHZOKPEE-WWTDWBKBSA-N. The full InChI is InChI=1S/C11H16N4O4.C9H11NO2/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15;10-8(9(11)12)6-7-4-2-1-3-5-7/h4-9,16-18H,1-3H2,(H,12,13);1-5,8H,6,10H2,(H,11,12)/t6-,7+,8+,9+;/m0./s1.
What are the key properties of 2-amino-3-phenylpropanoic acid;(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol?
2-amino-3-phenylpropanoic acid;(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol has a molecular weight of 433.47 g/mol, XLogP of -0.35, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenylpropanoic acid;(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol is sourced from PubChem (CID 129165199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).