A1BBF

[(3R,4R)-4-hydroxy-1-{[5-(hydroxymethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl]methyl dihydrogen phosphate

Created:	2024-09-29
Last modified:	2025-02-05

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1 entries where A1BBF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	2
Bond Count	41
Aromatic Bond Count	6

2D diagram of A1BBF

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Chemical Component Summary
Name	[(3R,4R)-4-hydroxy-1-{[5-(hydroxymethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl]methyl dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)	[(3~{R},4~{R})-1-[[5-(hydroxymethyl)pyridin-3-yl]methyl]-4-oxidanyl-pyrrolidin-3-yl]methyl dihydrogen phosphate
Formula	C₁₂ H₁₉ N₂ O₆ P
Molecular Weight	318.263
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=P(O)(O)OCC1CN(Cc2cncc(CO)c2)CC1O
SMILES	CACTVS	3.385	OCc1cncc(CN2C[CH](O)[CH](CO[P](O)(O)=O)C2)c1
SMILES	OpenEye OEToolkits	2.0.7	c1c(cncc1CO)CN2CC(C(C2)O)COP(=O)(O)O
Canonical SMILES	CACTVS	3.385	OCc1cncc(CN2C[C@H](O)[C@@H](CO[P](O)(O)=O)C2)c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1c(cncc1CO)CN2C[C@@H]([C@H](C2)O)COP(=O)(O)O
InChI	InChI	1.06	InChI=1S/C12H19N2O6P/c15-7-10-1-9(2-13-3-10)4-14-5-11(12(16)6-14)8-20-21(17,18)19/h1-3,11-12,15-16H,4-8H2,(H2,17,18,19)/t11-,12+/m1/s1
InChIKey	InChI	1.06	SZNYLPNTDKRZQR-NEPJUHHUSA-N

Related Resource References

Resource Name	Reference
PubChem	172651731

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