2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(3-phenylprop-2-enylsulfanyl)-1H-purin-6-one

C19H21N5O5S — CID 135682605

About 2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(3-phenylprop-2-enylsulfanyl)-1H-purin-6-one

2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(3-phenylprop-2-enylsulfanyl)-1H-purin-6-one (PubChem CID 135682605) has the molecular formula C19H21N5O5S and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(3-phenylprop-2-enylsulfanyl)-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(3-phenylprop-2-enylsulfanyl)-1H-purin-6-one
• PubChem CID: 135682605
• Molecular Formula: C19H21N5O5S
• Molecular Weight: 431.47 g/mol
• Exact Mass: 431.13
• IUPAC Name: 2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(3-phenylprop-2-enylsulfanyl)-1H-purin-6-one
• SMILES: Nc1nc2c(nc(SCC=Cc3ccccc3)n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C19H21N5O5S/c20-18-22-15-12(16(28)23-18)21-19(30-8-4-7-10-5-2-1-3-6-10)24(15)17-14(27)13(26)11(9-25)29-17/h1-7,11,13-14,17,25-27H,8-9H2,(H3,20,22,23,28)/t11-,13-,14-,17-/m0/s1
• InChIKey: LERQYANQLBUZFN-MJFSBKNWSA-N
• XLogP: 0.12
• TPSA: 159.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.47
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(3-phenylprop-2-enylsulfanyl)-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(3-phenylprop-2-enylsulfanyl)-1H-purin-6-one (CID 135682605) is 2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(3-phenylprop-2-enylsulfanyl)-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(3-phenylprop-2-enylsulfanyl)-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(3-phenylprop-2-enylsulfanyl)-1H-purin-6-one is Nc1nc2c(nc(SCC=Cc3ccccc3)n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(3-phenylprop-2-enylsulfanyl)-1H-purin-6-one?

The InChIKey is LERQYANQLBUZFN-MJFSBKNWSA-N. The full InChI is InChI=1S/C19H21N5O5S/c20-18-22-15-12(16(28)23-18)21-19(30-8-4-7-10-5-2-1-3-6-10)24(15)17-14(27)13(26)11(9-25)29-17/h1-7,11,13-14,17,25-27H,8-9H2,(H3,20,22,23,28)/t11-,13-,14-,17-/m0/s1.

What are the key properties of 2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(3-phenylprop-2-enylsulfanyl)-1H-purin-6-one?

2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(3-phenylprop-2-enylsulfanyl)-1H-purin-6-one has a molecular weight of 431.47 g/mol, XLogP of 0.12, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(3-phenylprop-2-enylsulfanyl)-1H-purin-6-one is sourced from PubChem (CID 135682605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).