9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one

C15H12FN9O2 — CID 71061430

IUPAC9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one
SMILESC[C@H](c1ncc(F)cn1)n1c(=O)[nH]c2cnc(Nc3cnc[nH]c3=O)nc21
InChIInChI=1S/C15H12FN9O2/c1-7(11-18-2-8(16)3-19-11)25-12-9(23-15(25)27)5-20-14(24-12)22-10-4-17-6-21-13(10)26/h2-7H,1H3,(H,23,27)(H,17,21,26)(H,20,22,24)/t7-/m1/s1
InChIKeyFPLHGBKAHJBLNL-SSDOTTSWSA-N
MW369.32 g/mol
LogP0.48
Rot. Bonds4

About 9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one

9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one (PubChem CID 71061430) has the molecular formula C15H12FN9O2 and a molecular weight of 369.32 g/mol. Its IUPAC name is 9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one.

Molecular Properties

Compound Name9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one
PubChem CID71061430
Molecular FormulaC15H12FN9O2
Molecular Weight369.32 g/mol
Exact Mass369.11
IUPAC Name9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one
SMILESC[C@H](c1ncc(F)cn1)n1c(=O)[nH]c2cnc(Nc3cnc[nH]c3=O)nc21
InChIInChI=1S/C15H12FN9O2/c1-7(11-18-2-8(16)3-19-11)25-12-9(23-15(25)27)5-20-14(24-12)22-10-4-17-6-21-13(10)26/h2-7H,1H3,(H,23,27)(H,17,21,26)(H,20,22,24)/t7-/m1/s1
InChIKeyFPLHGBKAHJBLNL-SSDOTTSWSA-N
XLogP0.48
TPSA147.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one?
The IUPAC name of 9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one (CID 71061430) is 9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one.
What is the SMILES notation for 9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one?
The canonical SMILES for 9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one is C[C@H](c1ncc(F)cn1)n1c(=O)[nH]c2cnc(Nc3cnc[nH]c3=O)nc21.
What is the InChIKey of 9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one?
The InChIKey is FPLHGBKAHJBLNL-SSDOTTSWSA-N. The full InChI is InChI=1S/C15H12FN9O2/c1-7(11-18-2-8(16)3-19-11)25-12-9(23-15(25)27)5-20-14(24-12)22-10-4-17-6-21-13(10)26/h2-7H,1H3,(H,23,27)(H,17,21,26)(H,20,22,24)/t7-/m1/s1.
What are the key properties of 9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one?
9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one has a molecular weight of 369.32 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one is sourced from PubChem (CID 71061430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).