aminophosphonic acid;3-[2-carboxyethyl-[hydroxy-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]amino]propanoic acid

C16H27N4O12P — CID 66599490

IUPACaminophosphonic acid;3-[2-carboxyethyl-[hydroxy-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]amino]propanoic acid
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](C(O)N(CCC(=O)O)CCC(=O)O)O2)c(=O)[nH]c1=O.NP(=O)(O)O
InChIInChI=1S/C16H23N3O9.H4NO3P/c1-8-7-19(16(27)17-14(8)25)10-6-9(20)13(28-10)15(26)18(4-2-11(21)22)5-3-12(23)24;1-5(2,3)4/h7,9-10,13,15,20,26H,2-6H2,1H3,(H,21,22)(H,23,24)(H,17,25,27);(H4,1,2,3,4)/t9-,10+,13-,15?;/m0./s1
InChIKeyLHRWTYXFUQRRON-QEZRHGPTSA-N
MW498.38 g/mol
LogP-2.90
Rot. Bonds9

About aminophosphonic acid;3-[2-carboxyethyl-[hydroxy-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]amino]propanoic acid

aminophosphonic acid;3-[2-carboxyethyl-[hydroxy-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]amino]propanoic acid (PubChem CID 66599490) has the molecular formula C16H27N4O12P and a molecular weight of 498.38 g/mol. Its IUPAC name is aminophosphonic acid;3-[2-carboxyethyl-[hydroxy-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Nameaminophosphonic acid;3-[2-carboxyethyl-[hydroxy-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]amino]propanoic acid
PubChem CID66599490
Molecular FormulaC16H27N4O12P
Molecular Weight498.38 g/mol
Exact Mass498.14
IUPAC Nameaminophosphonic acid;3-[2-carboxyethyl-[hydroxy-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]amino]propanoic acid
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](C(O)N(CCC(=O)O)CCC(=O)O)O2)c(=O)[nH]c1=O.NP(=O)(O)O
InChIInChI=1S/C16H23N3O9.H4NO3P/c1-8-7-19(16(27)17-14(8)25)10-6-9(20)13(28-10)15(26)18(4-2-11(21)22)5-3-12(23)24;1-5(2,3)4/h7,9-10,13,15,20,26H,2-6H2,1H3,(H,21,22)(H,23,24)(H,17,25,27);(H4,1,2,3,4)/t9-,10+,13-,15?;/m0./s1
InChIKeyLHRWTYXFUQRRON-QEZRHGPTSA-N
XLogP-2.90
TPSA265.94 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.38
LogP ≤ 5-2.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175678261
1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(prop-2-enylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67875373
1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22883960
[[(2S,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]phosphonic acid
CID 69200333
2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyacetic acid
CID 10407385
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
[[amino-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 21362276
1-[(2R,4R,5R)-4-amino-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 3000338
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
1-[(2R,5R)-5-[(2S)-1-diethoxyphosphorylpropan-2-yl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 162358254
1-[(2R,4S,5R)-5-(1-hydrazinyl-3-phenylpropan-2-yl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 18658253
[(2R)-2,3-dihydroxypropyl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 10548758

Frequently Asked Questions

What is the IUPAC name of aminophosphonic acid;3-[2-carboxyethyl-[hydroxy-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]amino]propanoic acid?
The IUPAC name of aminophosphonic acid;3-[2-carboxyethyl-[hydroxy-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]amino]propanoic acid (CID 66599490) is aminophosphonic acid;3-[2-carboxyethyl-[hydroxy-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]amino]propanoic acid.
What is the SMILES notation for aminophosphonic acid;3-[2-carboxyethyl-[hydroxy-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]amino]propanoic acid?
The canonical SMILES for aminophosphonic acid;3-[2-carboxyethyl-[hydroxy-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]amino]propanoic acid is Cc1cn([C@H]2C[C@H](O)[C@@H](C(O)N(CCC(=O)O)CCC(=O)O)O2)c(=O)[nH]c1=O.NP(=O)(O)O.
What is the InChIKey of aminophosphonic acid;3-[2-carboxyethyl-[hydroxy-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]amino]propanoic acid?
The InChIKey is LHRWTYXFUQRRON-QEZRHGPTSA-N. The full InChI is InChI=1S/C16H23N3O9.H4NO3P/c1-8-7-19(16(27)17-14(8)25)10-6-9(20)13(28-10)15(26)18(4-2-11(21)22)5-3-12(23)24;1-5(2,3)4/h7,9-10,13,15,20,26H,2-6H2,1H3,(H,21,22)(H,23,24)(H,17,25,27);(H4,1,2,3,4)/t9-,10+,13-,15?;/m0./s1.
What are the key properties of aminophosphonic acid;3-[2-carboxyethyl-[hydroxy-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]amino]propanoic acid?
aminophosphonic acid;3-[2-carboxyethyl-[hydroxy-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]amino]propanoic acid has a molecular weight of 498.38 g/mol, XLogP of -2.90, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for aminophosphonic acid;3-[2-carboxyethyl-[hydroxy-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 66599490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).