2-[4,10-bis(carboxymethyl)-7-[hydroxy(phosphoroso)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C15H27N4O8P — CID 87762113

IUPAC2-[4,10-bis(carboxymethyl)-7-[hydroxy(phosphoroso)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=PC(O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C15H27N4O8P/c20-12(21)9-16-1-3-17(10-13(22)23)5-7-19(15(26)28-27)8-6-18(4-2-16)11-14(24)25/h15,26H,1-11H2,(H,20,21)(H,22,23)(H,24,25)
InChIKeyUJNXJUHYVFHVAT-UHFFFAOYSA-N
MW422.38 g/mol
LogP-1.97
Rot. Bonds8

About 2-[4,10-bis(carboxymethyl)-7-[hydroxy(phosphoroso)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,10-bis(carboxymethyl)-7-[hydroxy(phosphoroso)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 87762113) has the molecular formula C15H27N4O8P and a molecular weight of 422.38 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-[hydroxy(phosphoroso)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,10-bis(carboxymethyl)-7-[hydroxy(phosphoroso)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID87762113
Molecular FormulaC15H27N4O8P
Molecular Weight422.38 g/mol
Exact Mass422.16
IUPAC Name2-[4,10-bis(carboxymethyl)-7-[hydroxy(phosphoroso)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=PC(O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C15H27N4O8P/c20-12(21)9-16-1-3-17(10-13(22)23)5-7-19(15(26)28-27)8-6-18(4-2-16)11-14(24)25/h15,26H,1-11H2,(H,20,21)(H,22,23)(H,24,25)
InChIKeyUJNXJUHYVFHVAT-UHFFFAOYSA-N
XLogP-1.97
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 5-1.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
[hydroxy-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]-oxophosphanium
CID 173153853
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
CID 172786607
CID 172786607
2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 15798973
2-(4-propan-2-yl-1,4-diazepan-1-yl)acetic acid
CID 62823989
2-[4-(3-amino-2-hydroxypropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
CID 85360091
(2R)-3-methyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
CID 171599562
2-[4-(carboxymethyl)-7-(nitrosomethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 144815029
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
CID 157263533
CID 157263533
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[hydroxy(phosphoroso)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[hydroxy(phosphoroso)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 87762113) is 2-[4,10-bis(carboxymethyl)-7-[hydroxy(phosphoroso)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-[hydroxy(phosphoroso)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-[hydroxy(phosphoroso)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=PC(O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-[hydroxy(phosphoroso)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is UJNXJUHYVFHVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N4O8P/c20-12(21)9-16-1-3-17(10-13(22)23)5-7-19(15(26)28-27)8-6-18(4-2-16)11-14(24)25/h15,26H,1-11H2,(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 2-[4,10-bis(carboxymethyl)-7-[hydroxy(phosphoroso)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,10-bis(carboxymethyl)-7-[hydroxy(phosphoroso)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 422.38 g/mol, XLogP of -1.97, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(carboxymethyl)-7-[hydroxy(phosphoroso)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 87762113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).