2-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpteridine-4,7-dione

C12H15N5O6 — CID 102404057

About 2-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpteridine-4,7-dione

2-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpteridine-4,7-dione (PubChem CID 102404057) has the molecular formula C12H15N5O6 and a molecular weight of 325.28 g/mol. Its IUPAC name is 2-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpteridine-4,7-dione.

Molecular Properties

• Compound Name: 2-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpteridine-4,7-dione
• PubChem CID: 102404057
• Molecular Formula: C12H15N5O6
• Molecular Weight: 325.28 g/mol
• Exact Mass: 325.10
• IUPAC Name: 2-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpteridine-4,7-dione
• SMILES: Cn1c(N)nc2c(ncc(=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O
• InChI: InChI=1S/C12H15N5O6/c1-16-10(22)6-9(15-12(16)13)17(5(19)2-14-6)11-8(21)7(20)4(3-18)23-11/h2,4,7-8,11,18,20-21H,3H2,1H3,(H2,13,15)/t4-,7-,8-,11-/m1/s1
• InChIKey: LMYOVWYVCCWPLK-TZQXKBMNSA-N
• XLogP: -3.32
• TPSA: 165.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	325.28
LogP ≤ 5	-3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpteridine-4,7-dione?

The IUPAC name of 2-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpteridine-4,7-dione (CID 102404057) is 2-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpteridine-4,7-dione.

What is the SMILES notation for 2-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpteridine-4,7-dione?

The canonical SMILES for 2-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpteridine-4,7-dione is Cn1c(N)nc2c(ncc(=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O.

What is the InChIKey of 2-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpteridine-4,7-dione?

The InChIKey is LMYOVWYVCCWPLK-TZQXKBMNSA-N. The full InChI is InChI=1S/C12H15N5O6/c1-16-10(22)6-9(15-12(16)13)17(5(19)2-14-6)11-8(21)7(20)4(3-18)23-11/h2,4,7-8,11,18,20-21H,3H2,1H3,(H2,13,15)/t4-,7-,8-,11-/m1/s1.

What are the key properties of 2-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpteridine-4,7-dione?

2-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpteridine-4,7-dione has a molecular weight of 325.28 g/mol, XLogP of -3.32, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpteridine-4,7-dione is sourced from PubChem (CID 102404057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).