A1BBE

{(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}methyl dihydrogen phosphate

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

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1 entries where A1BBE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	2
Bond Count	43
Aromatic Bond Count	10

2D diagram of A1BBE

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Chemical Component Summary
Name	{(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}methyl dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)	[(3~{R},4~{R})-1-[(4-azanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-oxidanyl-pyrrolidin-3-yl]methyl dihydrogen phosphate
Formula	C₁₂ H₁₈ N₅ O₅ P
Molecular Weight	343.276
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=P(O)(O)OCC1CN(Cc2c[NH]c3c2ncnc3N)CC1O
SMILES	CACTVS	3.385	Nc1ncnc2c(CN3C[CH](O)[CH](CO[P](O)(O)=O)C3)c[nH]c12
SMILES	OpenEye OEToolkits	2.0.7	c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)COP(=O)(O)O
Canonical SMILES	CACTVS	3.385	Nc1ncnc2c(CN3C[C@H](O)[C@@H](CO[P](O)(O)=O)C3)c[nH]c12
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H]([C@H](C3)O)COP(=O)(O)O
InChI	InChI	1.06	InChI=1S/C12H18N5O5P/c13-12-11-10(15-6-16-12)7(1-14-11)2-17-3-8(9(18)4-17)5-22-23(19,20)21/h1,6,8-9,14,18H,2-5H2,(H2,13,15,16)(H2,19,20,21)/t8-,9+/m1/s1
InChIKey	InChI	1.06	QPUSNADQSHKIFF-BDAKNGLRSA-N

Related Resource References

Resource Name	Reference
PubChem	172651730

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