3-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-1-yl]propanoic acid

C13H17N5O5 — CID 140544009

IUPAC3-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-1-yl]propanoic acid
SMILES[H]/N=c1/c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1CCC(=O)O
InChIInChI=1S/C13H17N5O5/c14-12-11-13(16-5-17(12)2-1-10(21)22)18(6-15-11)9-3-7(20)8(4-19)23-9/h5-9,14,19-20H,1-4H2,(H,21,22)/b14-12-/t7-,8+,9+/m0/s1
InChIKeyQLLOITZIJUSFFW-PYEHZEBOSA-N
MW323.31 g/mol
LogP-1.17
Rot. Bonds5

About 3-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-1-yl]propanoic acid

3-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-1-yl]propanoic acid (PubChem CID 140544009) has the molecular formula C13H17N5O5 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-1-yl]propanoic acid
PubChem CID140544009
Molecular FormulaC13H17N5O5
Molecular Weight323.31 g/mol
Exact Mass323.12
IUPAC Name3-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-1-yl]propanoic acid
SMILES[H]/N=c1/c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1CCC(=O)O
InChIInChI=1S/C13H17N5O5/c14-12-11-13(16-5-17(12)2-1-10(21)22)18(6-15-11)9-3-7(20)8(4-19)23-9/h5-9,14,19-20H,1-4H2,(H,21,22)/b14-12-/t7-,8+,9+/m0/s1
InChIKeyQLLOITZIJUSFFW-PYEHZEBOSA-N
XLogP-1.17
TPSA146.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-1-yl]propanoic acid with MolForge

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Related Compounds

(2R,3S,5R)-2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolan-3-ol;hydroiodide
CID 160626765
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamic acid
CID 146237407
(4S)-4-amino-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-oxopentanoic acid
CID 172700526
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;butanedioic acid
CID 53241413
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]urea
CID 121217181
(2R,3R,4S,5R)-2-(1-ethyl-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14825624
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)purin-6-one
CID 154334747
9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)purin-6-one
CID 123422169

Frequently Asked Questions

What is the IUPAC name of 3-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-1-yl]propanoic acid?
The IUPAC name of 3-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-1-yl]propanoic acid (CID 140544009) is 3-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-1-yl]propanoic acid.
What is the SMILES notation for 3-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-1-yl]propanoic acid?
The canonical SMILES for 3-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-1-yl]propanoic acid is [H]/N=c1/c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1CCC(=O)O.
What is the InChIKey of 3-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-1-yl]propanoic acid?
The InChIKey is QLLOITZIJUSFFW-PYEHZEBOSA-N. The full InChI is InChI=1S/C13H17N5O5/c14-12-11-13(16-5-17(12)2-1-10(21)22)18(6-15-11)9-3-7(20)8(4-19)23-9/h5-9,14,19-20H,1-4H2,(H,21,22)/b14-12-/t7-,8+,9+/m0/s1.
What are the key properties of 3-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-1-yl]propanoic acid?
3-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-1-yl]propanoic acid has a molecular weight of 323.31 g/mol, XLogP of -1.17, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-1-yl]propanoic acid is sourced from PubChem (CID 140544009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).