2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;pyridin-3-ylmethanol

C15H17N5O5 — CID 3042019

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;pyridin-3-ylmethanol
SMILESCn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.OCc1cccnc1
InChIInChI=1S/C9H10N4O4.C6H7NO/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;8-5-6-2-1-3-7-4-6/h4H,3H2,1-2H3,(H,14,15);1-4,8H,5H2
InChIKeyIANMPXCZCSTLIG-UHFFFAOYSA-N
MW347.33 g/mol
LogP-0.91
Rot. Bonds3

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;pyridin-3-ylmethanol

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;pyridin-3-ylmethanol (PubChem CID 3042019) has the molecular formula C15H17N5O5 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;pyridin-3-ylmethanol.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;pyridin-3-ylmethanol
PubChem CID3042019
Molecular FormulaC15H17N5O5
Molecular Weight347.33 g/mol
Exact Mass347.12
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;pyridin-3-ylmethanol
SMILESCn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.OCc1cccnc1
InChIInChI=1S/C9H10N4O4.C6H7NO/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;8-5-6-2-1-3-7-4-6/h4H,3H2,1-2H3,(H,14,15);1-4,8H,5H2
InChIKeyIANMPXCZCSTLIG-UHFFFAOYSA-N
XLogP-0.91
TPSA132.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;pyridin-3-ylmethanol?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;pyridin-3-ylmethanol (CID 3042019) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;pyridin-3-ylmethanol.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;pyridin-3-ylmethanol?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;pyridin-3-ylmethanol is Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.OCc1cccnc1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;pyridin-3-ylmethanol?
The InChIKey is IANMPXCZCSTLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4.C6H7NO/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;8-5-6-2-1-3-7-4-6/h4H,3H2,1-2H3,(H,14,15);1-4,8H,5H2.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;pyridin-3-ylmethanol?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;pyridin-3-ylmethanol has a molecular weight of 347.33 g/mol, XLogP of -0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;pyridin-3-ylmethanol is sourced from PubChem (CID 3042019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).