[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]-methylamino]amino]phosphonic acid

C22H28N9O8P — CID 22892867

IUPAC[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]-methylamino]amino]phosphonic acid
SMILESCc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](C(O)N(C)N(C(=O)[C@@H](N)Cc3c[nH]c4ccccc34)P(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N9O8P/c1-11-10-30(22(35)26-19(11)32)17-8-16(27-28-24)18(39-17)21(34)29(2)31(40(36,37)38)20(33)14(23)7-12-9-25-15-6-4-3-5-13(12)15/h3-6,9-10,14,16-18,21,25,34H,7-8,23H2,1-2H3,(H,26,32,35)(H2,36,37,38)/t14-,16-,17+,18-,21?/m0/s1
InChIKeyWYUUUJCCRVDXSG-DNKVXSDJSA-N
MW577.50 g/mol
LogP-0.05
Rot. Bonds9

About [[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]-methylamino]amino]phosphonic acid

[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]-methylamino]amino]phosphonic acid (PubChem CID 22892867) has the molecular formula C22H28N9O8P and a molecular weight of 577.50 g/mol. Its IUPAC name is [[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]-methylamino]amino]phosphonic acid.

Molecular Properties

Compound Name[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]-methylamino]amino]phosphonic acid
PubChem CID22892867
Molecular FormulaC22H28N9O8P
Molecular Weight577.50 g/mol
Exact Mass577.18
IUPAC Name[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]-methylamino]amino]phosphonic acid
SMILESCc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](C(O)N(C)N(C(=O)[C@@H](N)Cc3c[nH]c4ccccc34)P(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N9O8P/c1-11-10-30(22(35)26-19(11)32)17-8-16(27-28-24)18(39-17)21(34)29(2)31(40(36,37)38)20(33)14(23)7-12-9-25-15-6-4-3-5-13(12)15/h3-6,9-10,14,16-18,21,25,34H,7-8,23H2,1-2H3,(H,26,32,35)(H2,36,37,38)/t14-,16-,17+,18-,21?/m0/s1
InChIKeyWYUUUJCCRVDXSG-DNKVXSDJSA-N
XLogP-0.05
TPSA255.97 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.50
LogP ≤ 5-0.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]-methylamino]amino]phosphonic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 57301151
[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760307
1-[(2S,4R,5R,6S)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145804
benzyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 5479428
(2S)-2-[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyamino]-3-(2-oxalophenyl)propanoic acid
CID 91458321
azane;N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid
CID 22210543
1-[(2R,4S,5S)-4-azido-5-[(4-methylphenyl)selanylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118735690
1-[(2R,4S,5S)-4-azido-5-(dianilinophosphanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25268309
S-ethyl 2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethanethioate
CID 10321469
(2R)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 104910757
bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [(4-chlorophenyl)-hydroxymethyl] phosphate
CID 10818768

Frequently Asked Questions

What is the IUPAC name of [[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]-methylamino]amino]phosphonic acid?
The IUPAC name of [[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]-methylamino]amino]phosphonic acid (CID 22892867) is [[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]-methylamino]amino]phosphonic acid.
What is the SMILES notation for [[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]-methylamino]amino]phosphonic acid?
The canonical SMILES for [[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]-methylamino]amino]phosphonic acid is Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](C(O)N(C)N(C(=O)[C@@H](N)Cc3c[nH]c4ccccc34)P(=O)(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]-methylamino]amino]phosphonic acid?
The InChIKey is WYUUUJCCRVDXSG-DNKVXSDJSA-N. The full InChI is InChI=1S/C22H28N9O8P/c1-11-10-30(22(35)26-19(11)32)17-8-16(27-28-24)18(39-17)21(34)29(2)31(40(36,37)38)20(33)14(23)7-12-9-25-15-6-4-3-5-13(12)15/h3-6,9-10,14,16-18,21,25,34H,7-8,23H2,1-2H3,(H,26,32,35)(H2,36,37,38)/t14-,16-,17+,18-,21?/m0/s1.
What are the key properties of [[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]-methylamino]amino]phosphonic acid?
[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]-methylamino]amino]phosphonic acid has a molecular weight of 577.50 g/mol, XLogP of -0.05, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]-methylamino]amino]phosphonic acid is sourced from PubChem (CID 22892867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).