(2R,4R,5S,6S)-5-hydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-1,7,11-triazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione

C10H13N3O5 — CID 23259432

IUPAC(2R,4R,5S,6S)-5-hydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-1,7,11-triazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione
SMILESCN1c2cc(=O)[nH]c(=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]21
InChIInChI=1S/C10H13N3O5/c1-12-6-2-5(15)11-10(17)13(6)9-7(12)8(16)4(3-14)18-9/h2,4,7-9,14,16H,3H2,1H3,(H,11,15,17)/t4-,7+,8-,9-/m1/s1
InChIKeySJXMDIUODLGPBU-CNOPELTASA-N
MW255.23 g/mol
LogP-2.39
Rot. Bonds1

About (2R,4R,5S,6S)-5-hydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-1,7,11-triazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione

(2R,4R,5S,6S)-5-hydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-1,7,11-triazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione (PubChem CID 23259432) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is (2R,4R,5S,6S)-5-hydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-1,7,11-triazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione.

Molecular Properties

Compound Name(2R,4R,5S,6S)-5-hydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-1,7,11-triazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione
PubChem CID23259432
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name(2R,4R,5S,6S)-5-hydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-1,7,11-triazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione
SMILESCN1c2cc(=O)[nH]c(=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]21
InChIInChI=1S/C10H13N3O5/c1-12-6-2-5(15)11-10(17)13(6)9-7(12)8(16)4(3-14)18-9/h2,4,7-9,14,16H,3H2,1H3,(H,11,15,17)/t4-,7+,8-,9-/m1/s1
InChIKeySJXMDIUODLGPBU-CNOPELTASA-N
XLogP-2.39
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-2.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,4R,5S,6S)-5-hydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-1,7,11-triazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione with MolForge

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Related Compounds

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoropyrimidine-2,4-dione
CID 1817
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbaldehyde
CID 59223240
6-(2-aminopropyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66721844
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-nitropyrimidine-2,4-dione
CID 146316941
1-[(2S,5S)-3-(2,5-dihydroxypyrrol-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 91060552
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidine-2,4-dione
CID 23268087
3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbonitrile
CID 52951010
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodopyrimidine-2,4-dione;[(2R,3R,5R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 159464581

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6S)-5-hydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-1,7,11-triazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione?
The IUPAC name of (2R,4R,5S,6S)-5-hydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-1,7,11-triazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione (CID 23259432) is (2R,4R,5S,6S)-5-hydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-1,7,11-triazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione.
What is the SMILES notation for (2R,4R,5S,6S)-5-hydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-1,7,11-triazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione?
The canonical SMILES for (2R,4R,5S,6S)-5-hydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-1,7,11-triazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione is CN1c2cc(=O)[nH]c(=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]21.
What is the InChIKey of (2R,4R,5S,6S)-5-hydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-1,7,11-triazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione?
The InChIKey is SJXMDIUODLGPBU-CNOPELTASA-N. The full InChI is InChI=1S/C10H13N3O5/c1-12-6-2-5(15)11-10(17)13(6)9-7(12)8(16)4(3-14)18-9/h2,4,7-9,14,16H,3H2,1H3,(H,11,15,17)/t4-,7+,8-,9-/m1/s1.
What are the key properties of (2R,4R,5S,6S)-5-hydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-1,7,11-triazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione?
(2R,4R,5S,6S)-5-hydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-1,7,11-triazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione has a molecular weight of 255.23 g/mol, XLogP of -2.39, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6S)-5-hydroxy-4-(hydroxymethyl)-7-methyl-3-oxa-1,7,11-triazatricyclo[6.4.0.02,6]dodec-8-ene-10,12-dione is sourced from PubChem (CID 23259432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).