(2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)oxolane-3,4-diol;2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene

C49H54N8O8 — CID 157122944

IUPAC(2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)oxolane-3,4-diol;2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cc2c3c(ncnn13)NCC2.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1c1cc2c3c(ncnn13)NCC2
InChIInChI=1S/C35H36N4O4.C14H18N4O4/c1-35(42-22-27-15-9-4-10-16-27)32(29-19-28-17-18-36-34-31(28)39(29)38-24-37-34)43-30(23-40-20-25-11-5-2-6-12-25)33(35)41-21-26-13-7-3-8-14-26;1-14(21)11(20)9(5-19)22-12(14)8-4-7-2-3-15-13-10(7)18(8)17-6-16-13/h2-16,19,24,30,32-33H,17-18,20-23H2,1H3,(H,36,37,38);4,6,9,11-12,19-21H,2-3,5H2,1H3,(H,15,16,17)/t30-,32+,33-,35+;9-,11-,12+,14-/m11/s1
InChIKeyAIEMCGRQVOTIHA-VFWJHXAISA-N
MW883.02 g/mol
LogP5.16
Rot. Bonds13

About (2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)oxolane-3,4-diol;2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene

(2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)oxolane-3,4-diol;2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene (PubChem CID 157122944) has the molecular formula C49H54N8O8 and a molecular weight of 883.02 g/mol. Its IUPAC name is (2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)oxolane-3,4-diol;2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene.

Molecular Properties

Compound Name(2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)oxolane-3,4-diol;2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene
PubChem CID157122944
Molecular FormulaC49H54N8O8
Molecular Weight883.02 g/mol
Exact Mass882.41
IUPAC Name(2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)oxolane-3,4-diol;2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cc2c3c(ncnn13)NCC2.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1c1cc2c3c(ncnn13)NCC2
InChIInChI=1S/C35H36N4O4.C14H18N4O4/c1-35(42-22-27-15-9-4-10-16-27)32(29-19-28-17-18-36-34-31(28)39(29)38-24-37-34)43-30(23-40-20-25-11-5-2-6-12-25)33(35)41-21-26-13-7-3-8-14-26;1-14(21)11(20)9(5-19)22-12(14)8-4-7-2-3-15-13-10(7)18(8)17-6-16-13/h2-16,19,24,30,32-33H,17-18,20-23H2,1H3,(H,36,37,38);4,6,9,11-12,19-21H,2-3,5H2,1H3,(H,15,16,17)/t30-,32+,33-,35+;9-,11-,12+,14-/m11/s1
InChIKeyAIEMCGRQVOTIHA-VFWJHXAISA-N
XLogP5.16
TPSA191.28 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.02
LogP ≤ 55.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze (2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)oxolane-3,4-diol;2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4R,5R)-2-[4-amino-5-(1H-imidazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-3,4-diol
CID 135895395
(3R,4R,5R)-2-(4-Aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-3,4-bis(benzyloxy)-5-((benzyloxy)methyl)tetrahydrofuran-2-ol
CID 57327515
(2R,3R,4R,5R)-2-(4-aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile
CID 101561033
(2S,3R,4S,5R)-2-[4-amino-5-[(E)-2-phenylethenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 156021540
(2S,3R,4S,5R)-2-(4-amino-5-phenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 156011415
WO2022081973, Example 42
CID 166595722
5-fluoro-N-methoxy-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 59148208
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile
CID 138472802
(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-ol;methanol;propane;5-[(2R,5S)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]-1H-pyrrole-2-carboximidamide
CID 145365110
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile
CID 152177176
(2R,3S,4R,5S)-2-[[4-amino-7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]oxymethyl]-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile
CID 153114084
(3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 155075081

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)oxolane-3,4-diol;2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene?
The IUPAC name of (2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)oxolane-3,4-diol;2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene (CID 157122944) is (2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)oxolane-3,4-diol;2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene.
What is the SMILES notation for (2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)oxolane-3,4-diol;2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene?
The canonical SMILES for (2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)oxolane-3,4-diol;2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cc2c3c(ncnn13)NCC2.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1c1cc2c3c(ncnn13)NCC2.
What is the InChIKey of (2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)oxolane-3,4-diol;2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene?
The InChIKey is AIEMCGRQVOTIHA-VFWJHXAISA-N. The full InChI is InChI=1S/C35H36N4O4.C14H18N4O4/c1-35(42-22-27-15-9-4-10-16-27)32(29-19-28-17-18-36-34-31(28)39(29)38-24-37-34)43-30(23-40-20-25-11-5-2-6-12-25)33(35)41-21-26-13-7-3-8-14-26;1-14(21)11(20)9(5-19)22-12(14)8-4-7-2-3-15-13-10(7)18(8)17-6-16-13/h2-16,19,24,30,32-33H,17-18,20-23H2,1H3,(H,36,37,38);4,6,9,11-12,19-21H,2-3,5H2,1H3,(H,15,16,17)/t30-,32+,33-,35+;9-,11-,12+,14-/m11/s1.
What are the key properties of (2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)oxolane-3,4-diol;2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene?
(2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)oxolane-3,4-diol;2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene has a molecular weight of 883.02 g/mol, XLogP of 5.16, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)oxolane-3,4-diol;2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene is sourced from PubChem (CID 157122944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).