2-amino-7-(2,3-dihydroxypropyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C11H13N5O3S — CID 135538714

IUPAC2-amino-7-(2,3-dihydroxypropyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCSc1c(C#N)c2c(=O)[nH]c(N)nc2n1CC(O)CO
InChIInChI=1S/C11H13N5O3S/c1-20-10-6(2-12)7-8(14-11(13)15-9(7)19)16(10)3-5(18)4-17/h5,17-18H,3-4H2,1H3,(H3,13,14,15,19)
InChIKeyFWVFSTMVVXVNBP-UHFFFAOYSA-N
MW295.32 g/mol
LogP-0.75
Rot. Bonds4

About 2-amino-7-(2,3-dihydroxypropyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-amino-7-(2,3-dihydroxypropyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 135538714) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-amino-7-(2,3-dihydroxypropyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-7-(2,3-dihydroxypropyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID135538714
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Name2-amino-7-(2,3-dihydroxypropyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCSc1c(C#N)c2c(=O)[nH]c(N)nc2n1CC(O)CO
InChIInChI=1S/C11H13N5O3S/c1-20-10-6(2-12)7-8(14-11(13)15-9(7)19)16(10)3-5(18)4-17/h5,17-18H,3-4H2,1H3,(H3,13,14,15,19)
InChIKeyFWVFSTMVVXVNBP-UHFFFAOYSA-N
XLogP-0.75
TPSA140.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(2,3-dihydroxypropyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-7-(2,3-dihydroxypropyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 135538714) is 2-amino-7-(2,3-dihydroxypropyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-7-(2,3-dihydroxypropyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-7-(2,3-dihydroxypropyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CSc1c(C#N)c2c(=O)[nH]c(N)nc2n1CC(O)CO.
What is the InChIKey of 2-amino-7-(2,3-dihydroxypropyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is FWVFSTMVVXVNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c1-20-10-6(2-12)7-8(14-11(13)15-9(7)19)16(10)3-5(18)4-17/h5,17-18H,3-4H2,1H3,(H3,13,14,15,19).
What are the key properties of 2-amino-7-(2,3-dihydroxypropyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
2-amino-7-(2,3-dihydroxypropyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 295.32 g/mol, XLogP of -0.75, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(2,3-dihydroxypropyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 135538714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).