2-[5,8-bis(carboxymethyl)-2-[2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]ethyl]-1,2,5,8-tetrazacyclododec-11-yl]acetic acid

C24H39N6O11P — CID 159678607

IUPAC2-[5,8-bis(carboxymethyl)-2-[2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]ethyl]-1,2,5,8-tetrazacyclododec-11-yl]acetic acid
SMILESCc1ncc(COP(=O)(O)O)c(/C=N/CCN2CCN(CC(=O)O)CCN(CC(=O)O)CCC(CC(=O)O)CN2)c1O
InChIInChI=1S/C24H39N6O11P/c1-17-24(37)20(19(12-26-17)16-41-42(38,39)40)13-25-3-5-30-9-8-29(15-23(35)36)7-6-28(14-22(33)34)4-2-18(11-27-30)10-21(31)32/h12-13,18,27,37H,2-11,14-16H2,1H3,(H,31,32)(H,33,34)(H,35,36)(H2,38,39,40)/b25-13+
InChIKeyMUXUMLCGMQCLEA-DHRITJCHSA-N
MW618.58 g/mol
LogP-0.80
Rot. Bonds13

About 2-[5,8-bis(carboxymethyl)-2-[2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]ethyl]-1,2,5,8-tetrazacyclododec-11-yl]acetic acid

2-[5,8-bis(carboxymethyl)-2-[2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]ethyl]-1,2,5,8-tetrazacyclododec-11-yl]acetic acid (PubChem CID 159678607) has the molecular formula C24H39N6O11P and a molecular weight of 618.58 g/mol. Its IUPAC name is 2-[5,8-bis(carboxymethyl)-2-[2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]ethyl]-1,2,5,8-tetrazacyclododec-11-yl]acetic acid.

Molecular Properties

Compound Name2-[5,8-bis(carboxymethyl)-2-[2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]ethyl]-1,2,5,8-tetrazacyclododec-11-yl]acetic acid
PubChem CID159678607
Molecular FormulaC24H39N6O11P
Molecular Weight618.58 g/mol
Exact Mass618.24
IUPAC Name2-[5,8-bis(carboxymethyl)-2-[2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]ethyl]-1,2,5,8-tetrazacyclododec-11-yl]acetic acid
SMILESCc1ncc(COP(=O)(O)O)c(/C=N/CCN2CCN(CC(=O)O)CCN(CC(=O)O)CCC(CC(=O)O)CN2)c1O
InChIInChI=1S/C24H39N6O11P/c1-17-24(37)20(19(12-26-17)16-41-42(38,39)40)13-25-3-5-30-9-8-29(15-23(35)36)7-6-28(14-22(33)34)4-2-18(11-27-30)10-21(31)32/h12-13,18,27,37H,2-11,14-16H2,1H3,(H,31,32)(H,33,34)(H,35,36)(H2,38,39,40)/b25-13+
InChIKeyMUXUMLCGMQCLEA-DHRITJCHSA-N
XLogP-0.80
TPSA245.89 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.58
LogP ≤ 5-0.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[5,8-bis(carboxymethyl)-2-[2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]ethyl]-1,2,5,8-tetrazacyclododec-11-yl]acetic acid with MolForge

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Related Compounds

(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid
CID 135565315
[4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
CID 136842026
[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium
CID 135566655
2-[6,9-bis(carboxymethyl)-1,6-diazecan-3-yl]acetic acid
CID 167250780
(4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
CID 24977562
[4-[(Z)-(furan-2-ylmethylcarbamothioylhydrazinylidene)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
CID 136824451
(2S,3R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]butanoic acid
CID 71768361
[4-[(carbamoylamino)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
CID 15160183
bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
CID 172708958
3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]propanoic acid
CID 1947
2-[1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]piperidin-4-yl]acetic acid
CID 79612221
(1R)-3-[[amino-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]amino]-4-fluorocyclopent-3-ene-1-carboxylic acid
CID 162624738

Frequently Asked Questions

What is the IUPAC name of 2-[5,8-bis(carboxymethyl)-2-[2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]ethyl]-1,2,5,8-tetrazacyclododec-11-yl]acetic acid?
The IUPAC name of 2-[5,8-bis(carboxymethyl)-2-[2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]ethyl]-1,2,5,8-tetrazacyclododec-11-yl]acetic acid (CID 159678607) is 2-[5,8-bis(carboxymethyl)-2-[2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]ethyl]-1,2,5,8-tetrazacyclododec-11-yl]acetic acid.
What is the SMILES notation for 2-[5,8-bis(carboxymethyl)-2-[2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]ethyl]-1,2,5,8-tetrazacyclododec-11-yl]acetic acid?
The canonical SMILES for 2-[5,8-bis(carboxymethyl)-2-[2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]ethyl]-1,2,5,8-tetrazacyclododec-11-yl]acetic acid is Cc1ncc(COP(=O)(O)O)c(/C=N/CCN2CCN(CC(=O)O)CCN(CC(=O)O)CCC(CC(=O)O)CN2)c1O.
What is the InChIKey of 2-[5,8-bis(carboxymethyl)-2-[2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]ethyl]-1,2,5,8-tetrazacyclododec-11-yl]acetic acid?
The InChIKey is MUXUMLCGMQCLEA-DHRITJCHSA-N. The full InChI is InChI=1S/C24H39N6O11P/c1-17-24(37)20(19(12-26-17)16-41-42(38,39)40)13-25-3-5-30-9-8-29(15-23(35)36)7-6-28(14-22(33)34)4-2-18(11-27-30)10-21(31)32/h12-13,18,27,37H,2-11,14-16H2,1H3,(H,31,32)(H,33,34)(H,35,36)(H2,38,39,40)/b25-13+.
What are the key properties of 2-[5,8-bis(carboxymethyl)-2-[2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]ethyl]-1,2,5,8-tetrazacyclododec-11-yl]acetic acid?
2-[5,8-bis(carboxymethyl)-2-[2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]ethyl]-1,2,5,8-tetrazacyclododec-11-yl]acetic acid has a molecular weight of 618.58 g/mol, XLogP of -0.80, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,8-bis(carboxymethyl)-2-[2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]ethyl]-1,2,5,8-tetrazacyclododec-11-yl]acetic acid is sourced from PubChem (CID 159678607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).