2-methylsulfanyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one

C10H12N4O4S — CID 135838784

IUPAC2-methylsulfanyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one
SMILESCSc1nc2ncc([C@H](O)[C@@H](O)CO)nc2c(=O)[nH]1
InChIInChI=1S/C10H12N4O4S/c1-19-10-13-8-6(9(18)14-10)12-4(2-11-8)7(17)5(16)3-15/h2,5,7,15-17H,3H2,1H3,(H,11,13,14,18)/t5-,7-/m0/s1
InChIKeyYMFRSBUBUSEASS-FSPLSTOPSA-N
MW284.30 g/mol
LogP-1.18
Rot. Bonds4

About 2-methylsulfanyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one

2-methylsulfanyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one (PubChem CID 135838784) has the molecular formula C10H12N4O4S and a molecular weight of 284.30 g/mol. Its IUPAC name is 2-methylsulfanyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one
PubChem CID135838784
Molecular FormulaC10H12N4O4S
Molecular Weight284.30 g/mol
Exact Mass284.06
IUPAC Name2-methylsulfanyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one
SMILESCSc1nc2ncc([C@H](O)[C@@H](O)CO)nc2c(=O)[nH]1
InChIInChI=1S/C10H12N4O4S/c1-19-10-13-8-6(9(18)14-10)12-4(2-11-8)7(17)5(16)3-15/h2,5,7,15-17H,3H2,1H3,(H,11,13,14,18)/t5-,7-/m0/s1
InChIKeyYMFRSBUBUSEASS-FSPLSTOPSA-N
XLogP-1.18
TPSA132.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one?
The IUPAC name of 2-methylsulfanyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one (CID 135838784) is 2-methylsulfanyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one.
What is the SMILES notation for 2-methylsulfanyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one?
The canonical SMILES for 2-methylsulfanyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one is CSc1nc2ncc([C@H](O)[C@@H](O)CO)nc2c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one?
The InChIKey is YMFRSBUBUSEASS-FSPLSTOPSA-N. The full InChI is InChI=1S/C10H12N4O4S/c1-19-10-13-8-6(9(18)14-10)12-4(2-11-8)7(17)5(16)3-15/h2,5,7,15-17H,3H2,1H3,(H,11,13,14,18)/t5-,7-/m0/s1.
What are the key properties of 2-methylsulfanyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one?
2-methylsulfanyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one has a molecular weight of 284.30 g/mol, XLogP of -1.18, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one is sourced from PubChem (CID 135838784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).