[(7S)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-7-yl]methanol

C20H24N6O5S — CID 157380497

IUPAC[(7S)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-7-yl]methanol
SMILESCO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)Cc1nnc2n1[C@@H](CO)COc1ncccc1-2
InChIInChI=1S/C20H24N6O5S/c1-12-7-22-18(23-8-12)17(30-3)13(2)32(28,29)11-16-24-25-19-15-5-4-6-21-20(15)31-10-14(9-27)26(16)19/h4-8,13-14,17,27H,9-11H2,1-3H3/t13-,14-,17-/m0/s1
InChIKeyBKVCVTFTQQXVDE-ZQIUZPCESA-N
MW460.52 g/mol
LogP1.06
Rot. Bonds7

About [(7S)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-7-yl]methanol

[(7S)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-7-yl]methanol (PubChem CID 157380497) has the molecular formula C20H24N6O5S and a molecular weight of 460.52 g/mol. Its IUPAC name is [(7S)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-7-yl]methanol.

Molecular Properties

Compound Name[(7S)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-7-yl]methanol
PubChem CID157380497
Molecular FormulaC20H24N6O5S
Molecular Weight460.52 g/mol
Exact Mass460.15
IUPAC Name[(7S)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-7-yl]methanol
SMILESCO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)Cc1nnc2n1[C@@H](CO)COc1ncccc1-2
InChIInChI=1S/C20H24N6O5S/c1-12-7-22-18(23-8-12)17(30-3)13(2)32(28,29)11-16-24-25-19-15-5-4-6-21-20(15)31-10-14(9-27)26(16)19/h4-8,13-14,17,27H,9-11H2,1-3H3/t13-,14-,17-/m0/s1
InChIKeyBKVCVTFTQQXVDE-ZQIUZPCESA-N
XLogP1.06
TPSA142.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.52
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(7S)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-7-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-7-yl]methanol?
The IUPAC name of [(7S)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-7-yl]methanol (CID 157380497) is [(7S)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-7-yl]methanol.
What is the SMILES notation for [(7S)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-7-yl]methanol?
The canonical SMILES for [(7S)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-7-yl]methanol is CO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)Cc1nnc2n1[C@@H](CO)COc1ncccc1-2.
What is the InChIKey of [(7S)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-7-yl]methanol?
The InChIKey is BKVCVTFTQQXVDE-ZQIUZPCESA-N. The full InChI is InChI=1S/C20H24N6O5S/c1-12-7-22-18(23-8-12)17(30-3)13(2)32(28,29)11-16-24-25-19-15-5-4-6-21-20(15)31-10-14(9-27)26(16)19/h4-8,13-14,17,27H,9-11H2,1-3H3/t13-,14-,17-/m0/s1.
What are the key properties of [(7S)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-7-yl]methanol?
[(7S)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-7-yl]methanol has a molecular weight of 460.52 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-7-yl]methanol is sourced from PubChem (CID 157380497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).