10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid

C15H28N4O9 — CID 125116953

IUPAC10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
SMILESO=C(O)N1CCN(C(=O)O)CCN([C@H](CO)[C@H](O)CO)CCN(C(=O)O)CC1
InChIInChI=1S/C15H28N4O9/c20-9-11(12(22)10-21)16-1-3-17(13(23)24)5-7-19(15(27)28)8-6-18(4-2-16)14(25)26/h11-12,20-22H,1-10H2,(H,23,24)(H,25,26)(H,27,28)/t11-,12-/m1/s1
InChIKeyAPKUUESNVQSQDY-VXGBXAGGSA-N
MW408.41 g/mol
LogP-2.04
Rot. Bonds4

About 10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid

10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid (PubChem CID 125116953) has the molecular formula C15H28N4O9 and a molecular weight of 408.41 g/mol. Its IUPAC name is 10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid.

Molecular Properties

Compound Name10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
PubChem CID125116953
Molecular FormulaC15H28N4O9
Molecular Weight408.41 g/mol
Exact Mass408.19
IUPAC Name10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
SMILESO=C(O)N1CCN(C(=O)O)CCN([C@H](CO)[C@H](O)CO)CCN(C(=O)O)CC1
InChIInChI=1S/C15H28N4O9/c20-9-11(12(22)10-21)16-1-3-17(13(23)24)5-7-19(15(27)28)8-6-18(4-2-16)14(25)26/h11-12,20-22H,1-10H2,(H,23,24)(H,25,26)(H,27,28)/t11-,12-/m1/s1
InChIKeyAPKUUESNVQSQDY-VXGBXAGGSA-N
XLogP-2.04
TPSA185.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.41
LogP ≤ 5-2.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

10-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 125116952
gallium 10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118989388
gadolinium;2-methyl-10-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 53464987
2-[4,10-bis(carboxymethyl)-7-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 73416192
2-methyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid;2-methyl-10-(2,3,4-trihydroxybutyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 67811526
CID 172786607
CID 172786607
2-[4,10-bis(2-amino-2-oxoethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 147202874
2-[4,10-bis(carboxylatomethyl)-7-[(2R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 155802509
2-[4,10-bis(carboxylatomethyl)-7-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 162181882
(2S)-3-[4-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1,2,4-triol;tetrahydrochloride
CID 175675084
(2R,3S)-3-(1,4,7,10-tetrazacyclododec-1-yl)butane-1,2,4-triol;tetrahydrochloride
CID 169490742
bis(carbon dioxide);2-[4,7-dimethyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 157203451

Frequently Asked Questions

What is the IUPAC name of 10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The IUPAC name of 10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid (CID 125116953) is 10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid.
What is the SMILES notation for 10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The canonical SMILES for 10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid is O=C(O)N1CCN(C(=O)O)CCN([C@H](CO)[C@H](O)CO)CCN(C(=O)O)CC1.
What is the InChIKey of 10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The InChIKey is APKUUESNVQSQDY-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H28N4O9/c20-9-11(12(22)10-21)16-1-3-17(13(23)24)5-7-19(15(27)28)8-6-18(4-2-16)14(25)26/h11-12,20-22H,1-10H2,(H,23,24)(H,25,26)(H,27,28)/t11-,12-/m1/s1.
What are the key properties of 10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid has a molecular weight of 408.41 g/mol, XLogP of -2.04, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid is sourced from PubChem (CID 125116953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).