6-methyl-8-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione

C12H16N4O7 — CID 3083753

IUPAC6-methyl-8-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione
SMILESCc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c1=O
InChIInChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20H,2-3H2,1H3,(H2,14,15,21,23)/t5-,6+,8-/m1/s1
InChIKeyQCYVUUAIJUUUPI-GKROBHDKSA-N
MW328.28 g/mol
LogP-3.84
Rot. Bonds5

About 6-methyl-8-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione

6-methyl-8-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione (PubChem CID 3083753) has the molecular formula C12H16N4O7 and a molecular weight of 328.28 g/mol. Its IUPAC name is 6-methyl-8-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione.

Molecular Properties

Compound Name6-methyl-8-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione
PubChem CID3083753
Molecular FormulaC12H16N4O7
Molecular Weight328.28 g/mol
Exact Mass328.10
IUPAC Name6-methyl-8-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione
SMILESCc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c1=O
InChIInChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20H,2-3H2,1H3,(H2,14,15,21,23)/t5-,6+,8-/m1/s1
InChIKeyQCYVUUAIJUUUPI-GKROBHDKSA-N
XLogP-3.84
TPSA181.53 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.28
LogP ≤ 5-3.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-8-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione?
The IUPAC name of 6-methyl-8-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione (CID 3083753) is 6-methyl-8-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione.
What is the SMILES notation for 6-methyl-8-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione?
The canonical SMILES for 6-methyl-8-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione is Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c1=O.
What is the InChIKey of 6-methyl-8-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione?
The InChIKey is QCYVUUAIJUUUPI-GKROBHDKSA-N. The full InChI is InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20H,2-3H2,1H3,(H2,14,15,21,23)/t5-,6+,8-/m1/s1.
What are the key properties of 6-methyl-8-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione?
6-methyl-8-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione has a molecular weight of 328.28 g/mol, XLogP of -3.84, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione is sourced from PubChem (CID 3083753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).