2-amino-9-[(1R,4S)-3-fluoro-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one

C11H12FN5O2 — CID 135993338

IUPAC2-amino-9-[(1R,4S)-3-fluoro-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C=C(F)[C@H](CO)C2)c(=O)[nH]1
InChIInChI=1S/C11H12FN5O2/c12-7-2-6(1-5(7)3-18)17-4-14-8-9(17)15-11(13)16-10(8)19/h2,4-6,18H,1,3H2,(H3,13,15,16,19)/t5-,6+/m0/s1
InChIKeyYJIZOGTWZXHBID-NTSWFWBYSA-N
MW265.25 g/mol
LogP0.11
Rot. Bonds2

About 2-amino-9-[(1R,4S)-3-fluoro-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one

2-amino-9-[(1R,4S)-3-fluoro-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one (PubChem CID 135993338) has the molecular formula C11H12FN5O2 and a molecular weight of 265.25 g/mol. Its IUPAC name is 2-amino-9-[(1R,4S)-3-fluoro-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1R,4S)-3-fluoro-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
PubChem CID135993338
Molecular FormulaC11H12FN5O2
Molecular Weight265.25 g/mol
Exact Mass265.10
IUPAC Name2-amino-9-[(1R,4S)-3-fluoro-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C=C(F)[C@H](CO)C2)c(=O)[nH]1
InChIInChI=1S/C11H12FN5O2/c12-7-2-6(1-5(7)3-18)17-4-14-8-9(17)15-11(13)16-10(8)19/h2,4-6,18H,1,3H2,(H3,13,15,16,19)/t5-,6+/m0/s1
InChIKeyYJIZOGTWZXHBID-NTSWFWBYSA-N
XLogP0.11
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,4S)-3-fluoro-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R,4S)-3-fluoro-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one (CID 135993338) is 2-amino-9-[(1R,4S)-3-fluoro-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R,4S)-3-fluoro-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R,4S)-3-fluoro-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@H]2C=C(F)[C@H](CO)C2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1R,4S)-3-fluoro-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one?
The InChIKey is YJIZOGTWZXHBID-NTSWFWBYSA-N. The full InChI is InChI=1S/C11H12FN5O2/c12-7-2-6(1-5(7)3-18)17-4-14-8-9(17)15-11(13)16-10(8)19/h2,4-6,18H,1,3H2,(H3,13,15,16,19)/t5-,6+/m0/s1.
What are the key properties of 2-amino-9-[(1R,4S)-3-fluoro-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one?
2-amino-9-[(1R,4S)-3-fluoro-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one has a molecular weight of 265.25 g/mol, XLogP of 0.11, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R,4S)-3-fluoro-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one is sourced from PubChem (CID 135993338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).