2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one

C11H13N5O6 — CID 163986255

About 2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one

2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one (PubChem CID 163986255) has the molecular formula C11H13N5O6 and a molecular weight of 311.25 g/mol. Its IUPAC name is 2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one
• PubChem CID: 163986255
• Molecular Formula: C11H13N5O6
• Molecular Weight: 311.25 g/mol
• Exact Mass: 311.09
• IUPAC Name: 2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@]3(CO)C(O)[C@]3(O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C11H13N5O6/c12-9-14-5-3(6(19)15-9)13-2-16(5)7-4(18)11(21)8(20)10(11,1-17)22-7/h2,4,7-8,17-18,20-21H,1H2,(H3,12,14,15,19)/t4-,7+,8?,10+,11+/m0/s1
• InChIKey: TWPSNAZSPNSXKL-RKTBSANXSA-N
• XLogP: -3.57
• TPSA: 179.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	311.25
LogP ≤ 5	-3.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one (CID 163986255) is 2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@]3(CO)C(O)[C@]3(O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one?

The InChIKey is TWPSNAZSPNSXKL-RKTBSANXSA-N. The full InChI is InChI=1S/C11H13N5O6/c12-9-14-5-3(6(19)15-9)13-2-16(5)7-4(18)11(21)8(20)10(11,1-17)22-7/h2,4,7-8,17-18,20-21H,1H2,(H3,12,14,15,19)/t4-,7+,8?,10+,11+/m0/s1.

What are the key properties of 2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one?

2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one has a molecular weight of 311.25 g/mol, XLogP of -3.57, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one is sourced from PubChem (CID 163986255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).