5-amino-2-[(2R,3S,5S)-3-hydroxy-5-[[[[(2S)-1-hydroxy-1-(2-methylpropoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2,4-triazin-3-one

C21H32N5O8P — CID 164541190

IUPAC5-amino-2-[(2R,3S,5S)-3-hydroxy-5-[[[[(2S)-1-hydroxy-1-(2-methylpropoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2,4-triazin-3-one
SMILESCC(C)COC(O)[C@H](C)NP(=O)(OC[C@@H]1C[C@H](O)[C@H](n2ncc(N)nc2=O)O1)Oc1ccccc1
InChIInChI=1S/C21H32N5O8P/c1-13(2)11-31-20(28)14(3)25-35(30,34-15-7-5-4-6-8-15)32-12-16-9-17(27)19(33-16)26-21(29)24-18(22)10-23-26/h4-8,10,13-14,16-17,19-20,27-28H,9,11-12H2,1-3H3,(H,25,30)(H2,22,24,29)/t14-,16-,17-,19+,20?,35?/m0/s1
InChIKeyXWFYMBRFSQNWEX-XGROAUBNSA-N
MW513.49 g/mol
LogP1.04
Rot. Bonds12

About 5-amino-2-[(2R,3S,5S)-3-hydroxy-5-[[[[(2S)-1-hydroxy-1-(2-methylpropoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2,4-triazin-3-one

5-amino-2-[(2R,3S,5S)-3-hydroxy-5-[[[[(2S)-1-hydroxy-1-(2-methylpropoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2,4-triazin-3-one (PubChem CID 164541190) has the molecular formula C21H32N5O8P and a molecular weight of 513.49 g/mol. Its IUPAC name is 5-amino-2-[(2R,3S,5S)-3-hydroxy-5-[[[[(2S)-1-hydroxy-1-(2-methylpropoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-amino-2-[(2R,3S,5S)-3-hydroxy-5-[[[[(2S)-1-hydroxy-1-(2-methylpropoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2,4-triazin-3-one
PubChem CID164541190
Molecular FormulaC21H32N5O8P
Molecular Weight513.49 g/mol
Exact Mass513.20
IUPAC Name5-amino-2-[(2R,3S,5S)-3-hydroxy-5-[[[[(2S)-1-hydroxy-1-(2-methylpropoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2,4-triazin-3-one
SMILESCC(C)COC(O)[C@H](C)NP(=O)(OC[C@@H]1C[C@H](O)[C@H](n2ncc(N)nc2=O)O1)Oc1ccccc1
InChIInChI=1S/C21H32N5O8P/c1-13(2)11-31-20(28)14(3)25-35(30,34-15-7-5-4-6-8-15)32-12-16-9-17(27)19(33-16)26-21(29)24-18(22)10-23-26/h4-8,10,13-14,16-17,19-20,27-28H,9,11-12H2,1-3H3,(H,25,30)(H2,22,24,29)/t14-,16-,17-,19+,20?,35?/m0/s1
InChIKeyXWFYMBRFSQNWEX-XGROAUBNSA-N
XLogP1.04
TPSA180.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.49
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-amino-2-[(2R,3S,5S)-3-hydroxy-5-[[[[(2S)-1-hydroxy-1-(2-methylpropoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2,4-triazin-3-one 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

2-[[[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 174229350
propan-2-yl (2R)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90055706
2-ethylbutyl (2S)-2-[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 176945058
benzyl (2S)-2-[[[(2S,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 129294091
2-methylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123987892
benzyl (2S)-2-[[[(2S,4S)-5-(6-amino-2-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 130403869
benzyl (2S)-2-[[[(4R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 165172903
benzyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 121373788
benzyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 152891115
[(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] butanoate
CID 68671418
2-methylpropyl 2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
CID 164541193
ethyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 142319611

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2R,3S,5S)-3-hydroxy-5-[[[[(2S)-1-hydroxy-1-(2-methylpropoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2,4-triazin-3-one?
The IUPAC name of 5-amino-2-[(2R,3S,5S)-3-hydroxy-5-[[[[(2S)-1-hydroxy-1-(2-methylpropoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2,4-triazin-3-one (CID 164541190) is 5-amino-2-[(2R,3S,5S)-3-hydroxy-5-[[[[(2S)-1-hydroxy-1-(2-methylpropoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2,4-triazin-3-one.
What is the SMILES notation for 5-amino-2-[(2R,3S,5S)-3-hydroxy-5-[[[[(2S)-1-hydroxy-1-(2-methylpropoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2,4-triazin-3-one?
The canonical SMILES for 5-amino-2-[(2R,3S,5S)-3-hydroxy-5-[[[[(2S)-1-hydroxy-1-(2-methylpropoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2,4-triazin-3-one is CC(C)COC(O)[C@H](C)NP(=O)(OC[C@@H]1C[C@H](O)[C@H](n2ncc(N)nc2=O)O1)Oc1ccccc1.
What is the InChIKey of 5-amino-2-[(2R,3S,5S)-3-hydroxy-5-[[[[(2S)-1-hydroxy-1-(2-methylpropoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2,4-triazin-3-one?
The InChIKey is XWFYMBRFSQNWEX-XGROAUBNSA-N. The full InChI is InChI=1S/C21H32N5O8P/c1-13(2)11-31-20(28)14(3)25-35(30,34-15-7-5-4-6-8-15)32-12-16-9-17(27)19(33-16)26-21(29)24-18(22)10-23-26/h4-8,10,13-14,16-17,19-20,27-28H,9,11-12H2,1-3H3,(H,25,30)(H2,22,24,29)/t14-,16-,17-,19+,20?,35?/m0/s1.
What are the key properties of 5-amino-2-[(2R,3S,5S)-3-hydroxy-5-[[[[(2S)-1-hydroxy-1-(2-methylpropoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2,4-triazin-3-one?
5-amino-2-[(2R,3S,5S)-3-hydroxy-5-[[[[(2S)-1-hydroxy-1-(2-methylpropoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2,4-triazin-3-one has a molecular weight of 513.49 g/mol, XLogP of 1.04, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2R,3S,5S)-3-hydroxy-5-[[[[(2S)-1-hydroxy-1-(2-methylpropoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2,4-triazin-3-one is sourced from PubChem (CID 164541190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).