2-(phosphonomethylamino)acetic acid;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

C9H18NO12P — CID 67908754

IUPAC2-(phosphonomethylamino)acetic acid;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
SMILESO=C(O)CNCP(=O)(O)O.O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H10O7.C3H8NO5P/c7-1-2(8)4(5(10)11)13-6(12)3(1)9;5-3(6)1-4-2-10(7,8)9/h1-4,6-9,12H,(H,10,11);4H,1-2H2,(H,5,6)(H2,7,8,9)/t1-,2-,3+,4-,6?;/m0./s1
InChIKeyZQNVKSDWQKSJKO-KZUGWDFCSA-N
MW363.21 g/mol
LogP-4.33
Rot. Bonds5

About 2-(phosphonomethylamino)acetic acid;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

2-(phosphonomethylamino)acetic acid;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid (PubChem CID 67908754) has the molecular formula C9H18NO12P and a molecular weight of 363.21 g/mol. Its IUPAC name is 2-(phosphonomethylamino)acetic acid;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name2-(phosphonomethylamino)acetic acid;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
PubChem CID67908754
Molecular FormulaC9H18NO12P
Molecular Weight363.21 g/mol
Exact Mass363.06
IUPAC Name2-(phosphonomethylamino)acetic acid;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
SMILESO=C(O)CNCP(=O)(O)O.O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H10O7.C3H8NO5P/c7-1-2(8)4(5(10)11)13-6(12)3(1)9;5-3(6)1-4-2-10(7,8)9/h1-4,6-9,12H,(H,10,11);4H,1-2H2,(H,5,6)(H2,7,8,9)/t1-,2-,3+,4-,6?;/m0./s1
InChIKeyZQNVKSDWQKSJKO-KZUGWDFCSA-N
XLogP-4.33
TPSA234.31 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.21
LogP ≤ 5-4.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 89252286
(4S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 122632722
(2R,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 90062883
potassium;azane;hydride;2-(phosphonomethylamino)acetic acid
CID 173095568
(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 175420353
2-methoxyethanamine;2-(phosphonomethylamino)acetic acid
CID 88798173
3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 142592620
3,4-dihydroxyoxolane-2,5-dicarboxylic acid
CID 24781906
cyclohexanamine;(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 174768614
(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91851238
(2R,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91852879
(2S,4S,5R,6S)-6-[(2S,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 58895644

Frequently Asked Questions

What is the IUPAC name of 2-(phosphonomethylamino)acetic acid;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?
The IUPAC name of 2-(phosphonomethylamino)acetic acid;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid (CID 67908754) is 2-(phosphonomethylamino)acetic acid;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 2-(phosphonomethylamino)acetic acid;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?
The canonical SMILES for 2-(phosphonomethylamino)acetic acid;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid is O=C(O)CNCP(=O)(O)O.O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-(phosphonomethylamino)acetic acid;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?
The InChIKey is ZQNVKSDWQKSJKO-KZUGWDFCSA-N. The full InChI is InChI=1S/C6H10O7.C3H8NO5P/c7-1-2(8)4(5(10)11)13-6(12)3(1)9;5-3(6)1-4-2-10(7,8)9/h1-4,6-9,12H,(H,10,11);4H,1-2H2,(H,5,6)(H2,7,8,9)/t1-,2-,3+,4-,6?;/m0./s1.
What are the key properties of 2-(phosphonomethylamino)acetic acid;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?
2-(phosphonomethylamino)acetic acid;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid has a molecular weight of 363.21 g/mol, XLogP of -4.33, 5 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phosphonomethylamino)acetic acid;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 67908754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).