C1Y

(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-propylpyrrolidin-3-ol

Created:	2017-09-11
Last modified:	2021-03-01

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1 entries where C1Y 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 C1Y

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Chemical Component Summary
Name	(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-propylpyrrolidin-3-ol
Synonyms	5'-deoxy-5'-Propyl-DADMe-Immucillin-A
Systematic Name (OpenEye OEToolkits)	(3~{R},4~{S})-1-[(4-azanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-propyl-pyrrolidin-3-ol
Formula	C₁₄ H₂₁ N₅ O
Molecular Weight	275.349
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c12ncnc(c1ncc2CN3CC(O)C(CCC)C3)N
SMILES	CACTVS	3.385	CCC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23
SMILES	OpenEye OEToolkits	2.0.6	CCCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N
Canonical SMILES	CACTVS	3.385	CCC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c2ncnc3N
InChI	InChI	1.03	InChI=1S/C14H21N5O/c1-2-3-9-5-19(7-11(9)20)6-10-4-16-13-12(10)17-8-18-14(13)15/h4,8-9,11,16,20H,2-3,5-7H2,1H3,(H2,15,17,18)/t9-,11-/m0/s1
InChIKey	InChI	1.03	XCPKSVNKJHKGNS-ONGXEEELSA-N

Related Resource References

Resource Name	Reference
PubChem	11300331

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.