2-amino-7-[(2,4,5,6-tetradeuterio-3-pyridinyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C12H11N5O — CID 135536638

IUPAC2-amino-7-[(2,4,5,6-tetradeuterio-3-pyridinyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILES[2H]c1nc([2H])c(Cc2c[nH]c3c(=O)[nH]c(N)nc23)c([2H])c1[2H]
InChIInChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)/i1D,2D,3D,5D
InChIKeyDOHVAKFYAHLCJP-RZIJKAHPSA-N
MW245.28 g/mol
LogP0.82
Rot. Bonds2

About 2-amino-7-[(2,4,5,6-tetradeuterio-3-pyridinyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

2-amino-7-[(2,4,5,6-tetradeuterio-3-pyridinyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135536638) has the molecular formula C12H11N5O and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-amino-7-[(2,4,5,6-tetradeuterio-3-pyridinyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-7-[(2,4,5,6-tetradeuterio-3-pyridinyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135536638
Molecular FormulaC12H11N5O
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-amino-7-[(2,4,5,6-tetradeuterio-3-pyridinyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILES[2H]c1nc([2H])c(Cc2c[nH]c3c(=O)[nH]c(N)nc23)c([2H])c1[2H]
InChIInChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)/i1D,2D,3D,5D
InChIKeyDOHVAKFYAHLCJP-RZIJKAHPSA-N
XLogP0.82
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2,4,5,6-tetradeuterio-3-pyridinyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-amino-7-[(2,4,5,6-tetradeuterio-3-pyridinyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135536638) is 2-amino-7-[(2,4,5,6-tetradeuterio-3-pyridinyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-7-[(2,4,5,6-tetradeuterio-3-pyridinyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-7-[(2,4,5,6-tetradeuterio-3-pyridinyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is [2H]c1nc([2H])c(Cc2c[nH]c3c(=O)[nH]c(N)nc23)c([2H])c1[2H].
What is the InChIKey of 2-amino-7-[(2,4,5,6-tetradeuterio-3-pyridinyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is DOHVAKFYAHLCJP-RZIJKAHPSA-N. The full InChI is InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)/i1D,2D,3D,5D.
What are the key properties of 2-amino-7-[(2,4,5,6-tetradeuterio-3-pyridinyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
2-amino-7-[(2,4,5,6-tetradeuterio-3-pyridinyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 245.28 g/mol, XLogP of 0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(2,4,5,6-tetradeuterio-3-pyridinyl)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135536638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).